PubChemLite - Pg(17:0/17:2(9z,12z)) (C40H75O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,37-38,41-42H,3-9,11,13-15,17,19-36H2,1-2H3,(H,45,46)/b12-10-,18-16-/t37-,38+/m0/s1

InChIKey

BCTFKHZRUUSIBS-KVROIWGPSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate

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]+	747.51705	279.8
[M+Na]+	769.49899	279.7
[M-H]-	745.50249	271.5
[M+NH4]+	764.54359	284.9
[M+K]+	785.47293	282.5
[M+H-H2O]+	729.50703	269.6
[M+HCOO]-	791.50797	277.2
[M+CH3COO]-	805.52362	280.7
[M+Na-2H]-	767.48444	257.7
[M]+	746.50922	278.3
[M]-	746.51032	278.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.51705

279.8

[M+Na]+

769.49899

279.7

[M-H]-

745.50249

271.5

[M+NH4]+

764.54359

284.9

[M+K]+

785.47293

282.5

[M+H-H2O]+

729.50703

269.6

[M+HCOO]-

791.50797

277.2

[M+CH3COO]-

805.52362

280.7

[M+Na-2H]-

767.48444

257.7

[M]+

746.50922

278.3

[M]-

746.51032

278.3

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

Pg(17:0/17:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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