PubChemLite - 1-osbondoyl-glycero-3-phosphocholine (C30H53NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,21-22,29,32H,5-8,11,14,17,20,23-28H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1

InChIKey

YBUXFQUGNPBZPS-YNBHEIDWSA-O

Compound name

2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hydroxypropoxy]-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]+	571.36324	236.4
[M+Na]+	593.34518	241.3
[M-H]-	569.34868	234.6
[M+NH4]+	588.38978	241.4
[M+K]+	609.31912	237.2
[M+H-H2O]+	553.35322	221.1
[M+HCOO]-	615.35416	249.8
[M+CH3COO]-	629.36981	245.4
[M+Na-2H]-	591.33063	220.9
[M]+	570.35541	231.8
[M]-	570.35651	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.36324

236.4

[M+Na]+

593.34518

241.3

[M-H]-

569.34868

234.6

[M+NH4]+

588.38978

241.4

[M+K]+

609.31912

237.2

[M+H-H2O]+

553.35322

221.1

[M+HCOO]-

615.35416

249.8

[M+CH3COO]-

629.36981

245.4

[M+Na-2H]-

591.33063

220.9

[M]+

570.35541

231.8

[M]-

570.35651

231.8

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

1-osbondoyl-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe