PubChemLite - Pg(16:0/18:2(9z,12z)) (C40H75O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37-,38+/m0/s1

InChIKey

ATBOMIWRCZXYSZ-WLGRLVTESA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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	279.0
[M+Na]+	769.49899	279.5
[M+NH4]+	764.54359	284.0
[M+K]+	785.47293	281.0
[M-H]-	745.50249	270.0
[M+Na-2H]-	767.48444	278.2
[M]+	746.50922	277.5
[M]-	746.51032	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.51705

279.0

[M+Na]+

769.49899

279.5

[M+NH4]+

764.54359

284.0

[M+K]+

785.47293

281.0

[M-H]-

745.50249

270.0

[M+Na-2H]-

767.48444

278.2

[M]+

746.50922

277.5

[M]-

746.51032

277.5

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

Pg(16:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe