PubChemLite - Pg(i-12:0/i-15:0) (C33H65O10P)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C33H65O10P/c1-28(2)20-16-12-8-6-5-7-9-15-19-23-33(37)43-31(27-42-44(38,39)41-25-30(35)24-34)26-40-32(36)22-18-14-11-10-13-17-21-29(3)4/h28-31,34-35H,5-27H2,1-4H3,(H,38,39)/t30-,31+/m0/s1

InChIKey

FRXWRSPCCHGGPE-IOWSJCHKSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 13-methyltetradecanoate

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]+	653.43878	260.0
[M+Na]+	675.42072	260.9
[M-H]-	651.42422	255.7
[M+NH4]+	670.46532	267.8
[M+K]+	691.39466	262.9
[M+H-H2O]+	635.42876	251.6
[M+HCOO]-	697.42970	253.7
[M+CH3COO]-	711.44535	265.9
[M+Na-2H]-	673.40617	241.1
[M]+	652.43095	259.0
[M]-	652.43205	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.43878

260.0

[M+Na]+

675.42072

260.9

[M-H]-

651.42422

255.7

[M+NH4]+

670.46532

267.8

[M+K]+

691.39466

262.9

[M+H-H2O]+

635.42876

251.6

[M+HCOO]-

697.42970

253.7

[M+CH3COO]-

711.44535

265.9

[M+Na-2H]-

673.40617

241.1

[M]+

652.43095

259.0

[M]-

652.43205

259.0

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

Pg(i-12:0/i-15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe