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4-[3-docosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

PubChem CID
138131878
Structure
4-[3-docosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate_small.png
Molecular Formula
Synonyms
DGTS 22:0_15:1
Molecular Weight
780.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-05-10
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-[3-docosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.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

4-[3-docosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C47H89NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-45(49)54-42-43(41-53-40-39-44(47(51)52)48(3,4)5)55-46(50)38-36-34-32-30-27-19-17-15-13-11-9-7-2/h15,17,43-44H,6-14,16,18-42H2,1-5H3/b17-15-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

BXYYBPYCZWXIRN-ICFOKQHNSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C47H89NO7
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
780.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
17
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
43
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
779.66390418 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
779.66390418 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
102 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
55
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
910
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 2
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
780.67118
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
6.82
Top 5 Peaks

780.6712 100

236.1492 40.04

558.4728 30.03

540.4623 30.03

458.3476 30.03

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
780.67118
Ionization Mode
positive
Retention Time
12.45
Top 5 Peaks

780.6712 100

236.1492 40.04

458.3476 30.03

440.337 30.03

540.4623 30.03

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6 Information Sources

CONTENTS