PubChemLite - Pg(i-13:0/a-25:0) (C44H87O10P)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C44H87O10P/c1-5-40(4)32-28-24-20-16-14-12-10-8-6-7-9-11-13-15-17-21-26-30-34-44(48)54-42(38-53-55(49,50)52-36-41(46)35-45)37-51-43(47)33-29-25-22-18-19-23-27-31-39(2)3/h39-42,45-46H,5-38H2,1-4H3,(H,49,50)/t40?,41-,42+/m0/s1

InChIKey

PEWSLXRHLFWQOH-MZXGQXEMSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate

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	296.0
[M+Na]+	829.59292	295.0
[M-H]-	805.59642	287.5
[M+NH4]+	824.63752	303.7
[M+K]+	845.56686	301.5
[M+H-H2O]+	789.60096	286.5
[M+HCOO]-	851.60190	285.3
[M+CH3COO]-	865.61755	294.5
[M+Na-2H]-	827.57837	272.7
[M]+	806.60315	296.3
[M]-	806.60425	296.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.61098

296.0

[M+Na]+

829.59292

295.0

[M-H]-

805.59642

287.5

[M+NH4]+

824.63752

303.7

[M+K]+

845.56686

301.5

[M+H-H2O]+

789.60096

286.5

[M+HCOO]-

851.60190

285.3

[M+CH3COO]-

865.61755

294.5

[M+Na-2H]-

827.57837

272.7

[M]+

806.60315

296.3

[M]-

806.60425

296.3

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

Pg(i-13:0/a-25:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe