PubChemLite - Pg(20:0/18:0) (C44H87O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C44H87O10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h41-42,45-46H,3-40H2,1-2H3,(H,49,50)/t41-,42+/m0/s1

InChIKey

GEIDVWGVYXUOJJ-ACEXITHZSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate

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]+	807.61098	297.1
[M+Na]+	829.59292	295.1
[M-H]-	805.59642	285.6
[M+NH4]+	824.63752	301.6
[M+K]+	845.56686	300.5
[M+H-H2O]+	789.60096	286.4
[M+HCOO]-	851.60190	291.2
[M+CH3COO]-	865.61755	293.3
[M+Na-2H]-	827.57837	272.4
[M]+	806.60315	296.6
[M]-	806.60425	296.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.61098

297.1

[M+Na]+

829.59292

295.1

[M-H]-

805.59642

285.6

[M+NH4]+

824.63752

301.6

[M+K]+

845.56686

300.5

[M+H-H2O]+

789.60096

286.4

[M+HCOO]-

851.60190

291.2

[M+CH3COO]-

865.61755

293.3

[M+Na-2H]-

827.57837

272.4

[M]+

806.60315

296.6

[M]-

806.60425

296.6

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

Pg(20:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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