PubChemLite - 12mo-phosphatidylglycerol (C32H63O12P)

Structural Information

Molecular Formula

SMILES

COCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCOC

InChI

InChI=1S/C32H63O12P/c1-39-23-19-15-11-7-3-5-9-13-17-21-31(35)41-27-30(28-43-45(37,38)42-26-29(34)25-33)44-32(36)22-18-14-10-6-4-8-12-16-20-24-40-2/h29-30,33-34H,3-28H2,1-2H3,(H,37,38)/t29?,30-/m0/s1

InChIKey

XWFMOWJCSFTYSX-ZSXSBBPPSA-N

Compound name

[(2S)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(12-methoxydodecanoyloxy)propyl] 12-methoxydodecanoate

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]+	671.41298	267.3
[M+Na]+	693.39492	266.1
[M-H]-	669.39842	261.5
[M+NH4]+	688.43952	273.2
[M+K]+	709.36886	266.4
[M+H-H2O]+	653.40296	257.9
[M+HCOO]-	715.40390	265.8
[M+CH3COO]-	729.41955	265.4
[M+Na-2H]-	691.38037	246.2
[M]+	670.40515	266.7
[M]-	670.40625	266.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.41298

267.3

[M+Na]+

693.39492

266.1

[M-H]-

669.39842

261.5

[M+NH4]+

688.43952

273.2

[M+K]+

709.36886

266.4

[M+H-H2O]+

653.40296

257.9

[M+HCOO]-

715.40390

265.8

[M+CH3COO]-

729.41955

265.4

[M+Na-2H]-

691.38037

246.2

[M]+

670.40515

266.7

[M]-

670.40625

266.7

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

12mo-phosphatidylglycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe