PubChemLite - Pg(18:1(9z)/17:0) (C41H79O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,38-39,42-43H,3-16,18,20-37H2,1-2H3,(H,46,47)/b19-17-/t38-,39+/m0/s1

InChIKey

WXNDWBCNJOAEJF-KOXHLKJNSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] (Z)-octadec-9-enoate

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]+	763.54838	285.2
[M+Na]+	785.53032	284.3
[M-H]-	761.53382	275.7
[M+NH4]+	780.57492	290.0
[M+K]+	801.50426	288.0
[M+H-H2O]+	745.53836	274.9
[M+HCOO]-	807.53930	281.4
[M+CH3COO]-	821.55495	284.5
[M+Na-2H]-	783.51577	262.2
[M]+	762.54055	284.1
[M]-	762.54165	284.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.54838

285.2

[M+Na]+

785.53032

284.3

[M-H]-

761.53382

275.7

[M+NH4]+

780.57492

290.0

[M+K]+

801.50426

288.0

[M+H-H2O]+

745.53836

274.9

[M+HCOO]-

807.53930

281.4

[M+CH3COO]-

821.55495

284.5

[M+Na-2H]-

783.51577

262.2

[M]+

762.54055

284.1

[M]-

762.54165

284.1

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

Pg(18:1(9z)/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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