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

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(CO)O

InChI

InChI=1S/C31H61O10P/c1-3-5-7-9-11-13-15-17-19-21-23-31(35)41-29(27-40-42(36,37)39-25-28(33)24-32)26-38-30(34)22-20-18-16-14-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,36,37)/t28?,29-/m1/s1

InChIKey

CATKZNHUBTWOSQ-YPJJGMIRSA-N

Compound name

[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tridecanoate

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	254.1
[M+Na]+	647.38942	254.3
[M-H]-	623.39292	247.5
[M+NH4]+	642.43402	258.7
[M+K]+	663.36336	254.3
[M+H-H2O]+	607.39746	244.7
[M+HCOO]-	669.39840	253.4
[M+CH3COO]-	683.41405	259.0
[M+Na-2H]-	645.37487	234.6
[M]+	624.39965	252.2
[M]-	624.40075	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.40748

254.1

[M+Na]+

647.38942

254.3

[M-H]-

623.39292

247.5

[M+NH4]+

642.43402

258.7

[M+K]+

663.36336

254.3

[M+H-H2O]+

607.39746

244.7

[M+HCOO]-

669.39840

253.4

[M+CH3COO]-

683.41405

259.0

[M+Na-2H]-

645.37487

234.6

[M]+

624.39965

252.2

[M]-

624.40075

252.2

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

Pg(12:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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