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[(E)-2-(dotriacontanoylamino)-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

PubChem CID
138280744
Structure
[(E)-2-(dotriacontanoylamino)-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate_small.png
Molecular Formula
Synonyms
SM 21:1;2O/32:0
Molecular Weight
969.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2019-05-10
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(E)-2-(dotriacontanoylamino)-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(E)-2-(dotriacontanoylamino)-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C58H117N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-39-37-23-21-19-17-15-13-11-9-7-2/h49,51,56-57,61H,6-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b51-49+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VLDQYQGIEMFJOY-KGVURLERSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C58H117N2O6P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
969.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
22.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
55
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
968.86492645 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
968.86492645 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
108 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
67
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1090
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.04.19)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 6
View All
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
969.8722
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
10.84
Top 5 Peaks

184.0733 100

969.8722 20.02

951.8616 1

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2 of 6
View All
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+FA-H]-
Precursor m/z
1013.86314
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
10.84
Top 5 Peaks

953.8414 100

168.0431 20.02

1013.863 10.01

78.95905 5.01

491.3617 1

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6 Information Sources

CONTENTS