Cer 18:1;2O/29:4;2O
PubChem CID
138226642
Structure
Molecular Formula
Synonyms
Cer 18:1;2O/29:4;2O
Molecular Weight
744.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-05-10
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(Z)-13-[[(E)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-13-oxotridec-5-enyl] (9Z,12Z)-hexadeca-9,12-dienoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C47H85NO5/c1-3-5-7-9-11-13-15-17-19-23-27-31-35-39-45(50)44(43-49)48-46(51)40-36-32-28-24-21-22-26-30-34-38-42-53-47(52)41-37-33-29-25-20-18-16-14-12-10-8-6-4-2/h8,10,14,16,22,26,35,39,44-45,49-50H,3-7,9,11-13,15,17-21,23-25,27-34,36-38,40-43H2,1-2H3,(H,48,51)/b10-8-,16-14-,26-22-,39-35+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
OGDJWZPXXDVKPA-UTSOEQFOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCCC/C=C\CCCCOC(=O)CCCCCCC/C=C\C/C=C\CCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C47H85NO5
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
744.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
15
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
41
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
743.64277481 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
743.64277481 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
95.9 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
911
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
4
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)
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+FA-H]-
Precursor m/z
788.64099
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
6.76
Top 5 Peaks
251.2017 100
742.6355 20.02
508.4371 10.01
788.641 5.01
226.1813 5.01
MoNA ID
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+HAc-H]-
Precursor m/z
802.65664
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
6.76
Top 5 Peaks
251.2017 100
742.6355 20.02
508.4371 10.01
252.1969 5.01
237.2224 5.01
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- PubChem
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