PubChemLite - Phosphatidic acid (C35H69O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1

InChIKey

PORPENFLTBBHSG-MGBGTMOVSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] hexadecanoate

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]+	649.48028	261.4
[M+Na]+	671.46222	262.5
[M-H]-	647.46572	251.1
[M+NH4]+	666.50682	265.3
[M+K]+	687.43616	263.9
[M+H-H2O]+	631.47026	252.1
[M+HCOO]-	693.47120	263.5
[M+CH3COO]-	707.48685	267.8
[M+Na-2H]-	669.44767	241.3
[M]+	648.47245	259.7
[M]-	648.47355	259.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.48028

261.4

[M+Na]+

671.46222

262.5

[M-H]-

647.46572

251.1

[M+NH4]+

666.50682

265.3

[M+K]+

687.43616

263.9

[M+H-H2O]+

631.47026

252.1

[M+HCOO]-

693.47120

263.5

[M+CH3COO]-

707.48685

267.8

[M+Na-2H]-

669.44767

241.3

[M]+

648.47245

259.7

[M]-

648.47355

259.7

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

Phosphatidic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe