PubChemLite - Pc(17:1/18:2) (C43H81NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14-17,20-21,41H,6-13,18-19,22-40H2,1-5H3/p+1/b16-14-,17-15-,21-20-/t41-/m1/s1

InChIKey

CCDOGHPPPHKSTI-BUGIDYBZSA-O

Compound name

2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(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]+	771.57728	286.1
[M+Na]+	793.55922	288.9
[M-H]-	769.56272	281.1
[M+NH4]+	788.60382	295.0
[M+K]+	809.53316	291.1
[M+H-H2O]+	753.56726	271.2
[M+HCOO]-	815.56820	292.5
[M+CH3COO]-	829.58385	287.4
[M+Na-2H]-	791.54467	265.5
[M]+	770.56945	284.1
[M]-	770.57055	284.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.57728

286.1

[M+Na]+

793.55922

288.9

[M-H]-

769.56272

281.1

[M+NH4]+

788.60382

295.0

[M+K]+

809.53316

291.1

[M+H-H2O]+

753.56726

271.2

[M+HCOO]-

815.56820

292.5

[M+CH3COO]-

829.58385

287.4

[M+Na-2H]-

791.54467

265.5

[M]+

770.56945

284.1

[M]-

770.57055

284.1

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

Pc(17:1/18:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe