[(E)-3-docosanoyloxy-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID
164210273
Structure
Molecular Formula
Molecular Weight
1035.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
- Create:2022-07-15
- Modify:2024-12-21
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(E)-3-docosanoyloxy-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C62H119N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-37-40-43-46-49-52-55-62(66)71-60(53-50-47-44-41-38-35-27-24-21-18-15-12-9-3)59(58-70-72(67,68)69-57-56-64(4,5)6)63-61(65)54-51-48-45-42-39-36-29-26-23-20-17-14-11-8-2/h11,14,20,23,50,53,59-60H,7-10,12-13,15-19,21-22,24-49,51-52,54-58H2,1-6H3,(H-,63,65,67,68)/b14-11+,23-20+,53-50+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
BONJBYSEEOMRRU-NCPZEQDGSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C/C/C=C/CC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C62H119N2O7P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1035.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
22.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
57
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1034.87549114 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1034.87549114 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
114Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
72
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1320
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
3
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 2021.10.14)
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
1035.88277
Ionization Mode
positive
Retention Time
13.92
Top 5 Peaks
184.0733 100
695.5486 20.02
1035.883 15.02
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HCOO]-
Precursor m/z
1079.87369
Ionization Mode
negative
Retention Time
13.92
Top 5 Peaks
1019.852 100
1093.889 15.02
679.5173 15.02
339.3268 12.51
168.0431 10.01
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
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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