Pgp(i-13:0/a-25:0) (C44H88O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H88O13P2/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(47)57-42(38-56-59(51,52)55-36-41(45)35-54-58(48,49)50)37-53-43(46)33-29-25-22-18-19-23-27-31-39(2)3/h39-42,45H,5-38H2,1-4H3,(H,51,52)(H2,48,49,50)/t40?,41-,42+/m0/s1

InChIKey

RJAQDAJDYUMKRT-MZXGQXEMSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]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]+	887.577276	313.8
[M+Na]+	909.559218	309.2
[M-H]-	885.562724	308.5
[M+NH4]+	904.603823	323.0
[M+K]+	925.533158	315.7
[M+H-H2O]+	869.567260	294.6
[M+HCOO]-	931.568201	302.2
[M+CH3COO]-	945.583851	302.9
[M+Na-2H]-	907.544666	286.1
[M]+	886.56945142	317.2
[M]-	886.57054858	317.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.577276

313.8

[M+Na]+

909.559218

309.2

[M-H]-

885.562724

308.5

[M+NH4]+

904.603823

323.0

[M+K]+

925.533158

315.7

[M+H-H2O]+

869.567260

294.6

[M+HCOO]-

931.568201

302.2

[M+CH3COO]-

945.583851

302.9

[M+Na-2H]-

907.544666

286.1

[M]+

886.56945142

317.2

[M]-

886.57054858

317.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe