1-(9z,12z-octadecadienoyl)-sn-glycero-3-phosphocholine (C26H51NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H50NO7P/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/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1

InChIKey

SPJFYYJXNPEZDW-FTJOPAKQSA-O

Compound name

2-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]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]+	521.347606	228.8
[M+Na]+	543.329548	232.7
[M-H]-	519.333054	226.0
[M+NH4]+	538.374153	232.9
[M+K]+	559.303488	228.3
[M+H-H2O]+	503.337590	213.8
[M+HCOO]-	565.338531	241.3
[M+CH3COO]-	579.354181	238.7
[M+Na-2H]-	541.314996	213.5
[M]+	520.33978142	224.9
[M]-	520.34087858	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.347606

228.8

[M+Na]+

543.329548

232.7

[M-H]-

519.333054

226.0

[M+NH4]+

538.374153

232.9

[M+K]+

559.303488

228.3

[M+H-H2O]+

503.337590

213.8

[M+HCOO]-

565.338531

241.3

[M+CH3COO]-

579.354181

238.7

[M+Na-2H]-

541.314996

213.5

[M]+

520.33978142

224.9

[M]-

520.34087858

224.9

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

1-(9z,12z-octadecadienoyl)-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe