PubChemLite - Pa(19:0/21:0) (C43H85O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)O

InChI

InChI=1S/C43H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48)/t41-/m1/s1

InChIKey

NRFWSUQAVKCVSG-VQJSHJPSSA-N

Compound name

[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] henicosanoate

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]+	761.60548	287.9
[M+Na]+	783.58742	287.6
[M-H]-	759.59092	274.5
[M+NH4]+	778.63202	291.6
[M+K]+	799.56136	292.3
[M+H-H2O]+	743.59546	277.7
[M+HCOO]-	805.59640	286.8
[M+CH3COO]-	819.61205	289.2
[M+Na-2H]-	781.57287	264.5
[M]+	760.59765	286.7
[M]-	760.59875	286.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.60548

287.9

[M+Na]+

783.58742

287.6

[M-H]-

759.59092

274.5

[M+NH4]+

778.63202

291.6

[M+K]+

799.56136

292.3

[M+H-H2O]+

743.59546

277.7

[M+HCOO]-

805.59640

286.8

[M+CH3COO]-

819.61205

289.2

[M+Na-2H]-

781.57287

264.5

[M]+

760.59765

286.7

[M]-

760.59875

286.7

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

Pa(19:0/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe