PubChemLite - Pc(20:3(8z,11z,14z)/15:1(9z)) (C43H79NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,41H,6-13,18-19,22,25-40H2,1-5H3/p+1/b16-14-,17-15-,21-20-,24-23-/t41-/m1/s1

InChIKey

FIIZWVSBAWLDIK-UEBFWZTFSA-O

Compound name

2-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	769.56158	284.1
[M+Na]+	791.54352	287.5
[M-H]-	767.54702	279.9
[M+NH4]+	786.58812	293.3
[M+K]+	807.51746	289.2
[M+H-H2O]+	751.55156	269.2
[M+HCOO]-	813.55250	291.3
[M+CH3COO]-	827.56815	285.9
[M+Na-2H]-	789.52897	264.0
[M]+	768.55375	281.9
[M]-	768.55485	281.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.56158

284.1

[M+Na]+

791.54352

287.5

[M-H]-

767.54702

279.9

[M+NH4]+

786.58812

293.3

[M+K]+

807.51746

289.2

[M+H-H2O]+

751.55156

269.2

[M+HCOO]-

813.55250

291.3

[M+CH3COO]-

827.56815

285.9

[M+Na-2H]-

789.52897

264.0

[M]+

768.55375

281.9

[M]-

768.55485

281.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pc(20:3(8z,11z,14z)/15:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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