PubChemLite - Pg(i-12:0/i-13:0) (C31H61O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H61O10P/c1-26(2)18-14-10-6-5-7-13-17-21-31(35)41-29(25-40-42(36,37)39-23-28(33)22-32)24-38-30(34)20-16-12-9-8-11-15-19-27(3)4/h26-29,32-33H,5-25H2,1-4H3,(H,36,37)/t28-,29+/m0/s1

InChIKey

YXRFZQBQZQQYNA-URLMMPGGSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate

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]+	625.40748	253.2
[M+Na]+	647.38942	254.4
[M-H]-	623.39292	249.6
[M+NH4]+	642.43402	261.0
[M+K]+	663.36336	255.6
[M+H-H2O]+	607.39746	245.0
[M+HCOO]-	669.39840	247.7
[M+CH3COO]-	683.41405	260.5
[M+Na-2H]-	645.37487	235.1
[M]+	624.39965	252.0
[M]-	624.40075	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.40748

253.2

[M+Na]+

647.38942

254.4

[M-H]-

623.39292

249.6

[M+NH4]+

642.43402

261.0

[M+K]+

663.36336

255.6

[M+H-H2O]+

607.39746

245.0

[M+HCOO]-

669.39840

247.7

[M+CH3COO]-

683.41405

260.5

[M+Na-2H]-

645.37487

235.1

[M]+

624.39965

252.0

[M]-

624.40075

252.0

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-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe