PubChemLite - Pg(o-16:0/18:0) (C40H81O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C40H81O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,41-42H,3-37H2,1-2H3,(H,44,45)/t38-,39+/m0/s1

InChIKey

KXBXJJRTVIBULL-ZESVVUHVSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] octadecanoate

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]+	737.56908	282.7
[M+Na]+	759.55102	280.7
[M-H]-	735.55452	269.7
[M+NH4]+	754.59562	284.5
[M+K]+	775.52496	284.5
[M+H-H2O]+	719.55906	271.6
[M+HCOO]-	781.56000	280.0
[M+CH3COO]-	795.57565	281.9
[M+Na-2H]-	757.53647	258.8
[M]+	736.56125	280.7
[M]-	736.56235	280.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.56908

282.7

[M+Na]+

759.55102

280.7

[M-H]-

735.55452

269.7

[M+NH4]+

754.59562

284.5

[M+K]+

775.52496

284.5

[M+H-H2O]+

719.55906

271.6

[M+HCOO]-

781.56000

280.0

[M+CH3COO]-

795.57565

281.9

[M+Na-2H]-

757.53647

258.8

[M]+

736.56125

280.7

[M]-

736.56235

280.7

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

Pg(o-16:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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