PubChemLite - 1-octadecyl-2-(9z-hexadecenoyl)-sn-glycero-3-phosphocholine (C42H85NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19,41H,6-16,18,20-40H2,1-5H3/p+1/b19-17-/t41-/m1/s1

InChIKey

WFFMOIADEZZLFU-HVLKLTLRSA-O

Compound name

2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]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]+	747.61368	287.8
[M+Na]+	769.59562	288.9
[M-H]-	745.59912	278.5
[M+NH4]+	764.64022	293.3
[M+K]+	785.56956	291.7
[M+H-H2O]+	729.60366	272.0
[M+HCOO]-	791.60460	294.7
[M+CH3COO]-	805.62025	287.1
[M+Na-2H]-	767.58107	265.7
[M]+	746.60585	285.4
[M]-	746.60695	285.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.61368

287.8

[M+Na]+

769.59562

288.9

[M-H]-

745.59912

278.5

[M+NH4]+

764.64022

293.3

[M+K]+

785.56956

291.7

[M+H-H2O]+

729.60366

272.0

[M+HCOO]-

791.60460

294.7

[M+CH3COO]-

805.62025

287.1

[M+Na-2H]-

767.58107

265.7

[M]+

746.60585

285.4

[M]-

746.60695

285.4

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

1-octadecyl-2-(9z-hexadecenoyl)-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe