PubChemLite - Ps(20:0/0:0) (C26H52NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h23-24,28H,2-22,27H2,1H3,(H,30,31)(H,32,33)/t23-,24+/m1/s1

InChIKey

JRLGKCGUDLONSO-RPWUZVMVSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-icosanoyloxypropoxy]phosphoryl]oxypropanoic acid

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]+	554.34523	232.5
[M+Na]+	576.32717	234.9
[M-H]-	552.33067	228.8
[M+NH4]+	571.37177	234.5
[M+K]+	592.30111	231.8
[M+H-H2O]+	536.33521	222.1
[M+HCOO]-	598.33615	231.1
[M+CH3COO]-	612.35180	248.9
[M+Na-2H]-	574.31262	215.3
[M]+	553.33740	226.6
[M]-	553.33850	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.34523

232.5

[M+Na]+

576.32717

234.9

[M-H]-

552.33067

228.8

[M+NH4]+

571.37177

234.5

[M+K]+

592.30111

231.8

[M+H-H2O]+

536.33521

222.1

[M+HCOO]-

598.33615

231.1

[M+CH3COO]-

612.35180

248.9

[M+Na-2H]-

574.31262

215.3

[M]+

553.33740

226.6

[M]-

553.33850

226.6

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

Ps(20:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe