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Cer 19:0;2O/28:1;(3OH)

PubChem CID
138279093
Structure
Cer 19:0;2O/28:1;(3OH)_small.png
Molecular Formula
Synonyms
Cer 19:0;2O/28:1;(3OH)
Molecular Weight
736.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-05-10
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cer 19:0;2O/28:1;(3OH).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

(Z)-N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxyoctacos-13-enamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C47H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h24-25,44-46,49-51H,3-23,26-43H2,1-2H3,(H,48,52)/b25-24-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VGBYZFBQOZFQNW-IZHYLOQSSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCCC(C(CO)NC(=O)CC(CCCCCCCCC/C=C\CCCCCCCCCCCCCC)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C47H93NO4
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
736.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
18.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
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
735.71046045 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
735.71046045 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
89.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
52
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
728
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
3
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+FA-H]-
Precursor m/z
780.70867
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
8.85
Top 5 Peaks

356.317 100

734.7032 100

324.2908 20.02

314.3065 20.02

253.2537 10.01

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Thumbnail
2 of 6
View All
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+HAc-H]-
Precursor m/z
794.72432
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
8.85
Top 5 Peaks

356.317 100

734.7032 30.03

314.3065 20.02

324.2908 20.02

253.2537 10.01

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6 Information Sources

CONTENTS