PubChemLite - Pa(22:0/19:0) (C44H87O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H87O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H2,47,48,49)/t42-/m1/s1

InChIKey

NWEZNPVFOZPJCQ-HUESYALOSA-N

Compound name

[(2R)-2-nonadecanoyloxy-3-phosphonooxypropyl] docosanoate

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]+	775.62111	291.1
[M+Na]+	797.60305	290.6
[M-H]-	773.60655	277.3
[M+NH4]+	792.64765	294.8
[M+K]+	813.57699	295.7
[M+H-H2O]+	757.61109	280.8
[M+HCOO]-	819.61203	289.6
[M+CH3COO]-	833.62768	291.8
[M+Na-2H]-	795.58850	267.4
[M]+	774.61328	290.0
[M]-	774.61438	290.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.62111

291.1

[M+Na]+

797.60305

290.6

[M-H]-

773.60655

277.3

[M+NH4]+

792.64765

294.8

[M+K]+

813.57699

295.7

[M+H-H2O]+

757.61109

280.8

[M+HCOO]-

819.61203

289.6

[M+CH3COO]-

833.62768

291.8

[M+Na-2H]-

795.58850

267.4

[M]+

774.61328

290.0

[M]-

774.61438

290.0

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

Pa(22:0/19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe