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

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C31H61O10P/c1-5-27(4)19-15-11-7-9-12-16-20-30(34)38-24-29(25-40-42(36,37)39-23-28(33)22-32)41-31(35)21-17-13-8-6-10-14-18-26(2)3/h26-29,32-33H,5-25H2,1-4H3,(H,36,37)/t27?,28-,29+/m0/s1

InChIKey

SHJITKGNMNMLLJ-CVWZLOPKSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 10-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(a-13:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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