PubChemLite - Ps(22:0/0:0) (C28H56NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H56NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h25-26,30H,2-24,29H2,1H3,(H,32,33)(H,34,35)/t25-,26+/m1/s1

InChIKey

HRFWJAJQKOFYDE-FTJBHMTQSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]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]+	582.37654	239.4
[M+Na]+	604.35848	241.5
[M-H]-	580.36198	235.0
[M+NH4]+	599.40308	241.3
[M+K]+	620.33242	239.2
[M+H-H2O]+	564.36652	228.8
[M+HCOO]-	626.36746	237.2
[M+CH3COO]-	640.38311	254.5
[M+Na-2H]-	602.34393	221.3
[M]+	581.36871	233.6
[M]-	581.36981	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.37654

239.4

[M+Na]+

604.35848

241.5

[M-H]-

580.36198

235.0

[M+NH4]+

599.40308

241.3

[M+K]+

620.33242

239.2

[M+H-H2O]+

564.36652

228.8

[M+HCOO]-

626.36746

237.2

[M+CH3COO]-

640.38311

254.5

[M+Na-2H]-

602.34393

221.3

[M]+

581.36871

233.6

[M]-

581.36981

233.6

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

Ps(22:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe