1-oleoylglycerophosphocholine (C26H53NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1

InChIKey

YAMUFBLWGFFICM-PTGWMXDISA-O

Compound name

2-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-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]+	523.363236	231.1
[M+Na]+	545.345178	234.4
[M-H]-	521.348684	227.5
[M+NH4]+	540.389783	234.9
[M+K]+	561.319118	230.4
[M+H-H2O]+	505.353220	216.1
[M+HCOO]-	567.354161	242.8
[M+CH3COO]-	581.369811	240.3
[M+Na-2H]-	543.330626	215.3
[M]+	522.35541142	227.4
[M]-	522.35650858	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.363236

231.1

[M+Na]+

545.345178

234.4

[M-H]-

521.348684

227.5

[M+NH4]+

540.389783

234.9

[M+K]+

561.319118

230.4

[M+H-H2O]+

505.353220

216.1

[M+HCOO]-

567.354161

242.8

[M+CH3COO]-

581.369811

240.3

[M+Na-2H]-

543.330626

215.3

[M]+

522.35541142

227.4

[M]-

522.35650858

227.4

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

1-oleoylglycerophosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe