PubChemLite - Lysophosphatidic acid (C21H41O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)O

InChI

InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-

InChIKey

WRGQSWVCFNIUNZ-KTKRTIGZSA-N

Compound name

(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate

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]+	437.26628	207.0
[M+Na]+	459.24822	209.7
[M-H]-	435.25172	199.6
[M+NH4]+	454.29282	206.7
[M+K]+	475.22216	204.9
[M+H-H2O]+	419.25626	197.5
[M+HCOO]-	481.25720	215.5
[M+CH3COO]-	495.27285	223.4
[M+Na-2H]-	457.23367	192.4
[M]+	436.25845	203.5
[M]-	436.25955	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.26628

207.0

[M+Na]+

459.24822

209.7

[M-H]-

435.25172

199.6

[M+NH4]+

454.29282

206.7

[M+K]+

475.22216

204.9

[M+H-H2O]+

419.25626

197.5

[M+HCOO]-

481.25720

215.5

[M+CH3COO]-

495.27285

223.4

[M+Na-2H]-

457.23367

192.4

[M]+

436.25845

203.5

[M]-

436.25955

203.5

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

Lysophosphatidic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe