PubChemLite - Pc(o-18:0/20:0) (C46H95NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C46H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h45H,6-44H2,1-5H3/p+1/t45-/m1/s1

InChIKey

BVCZSMAYNCVQDT-WBVITSLISA-O

Compound name

2-[hydroxy-[(2R)-2-icosanoyloxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

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]+	805.69191	303.0
[M+Na]+	827.67385	302.7
[M-H]-	803.67735	291.4
[M+NH4]+	822.71845	308.1
[M+K]+	843.64779	307.6
[M+H-H2O]+	787.68189	286.7
[M+HCOO]-	849.68283	307.5
[M+CH3COO]-	863.69848	299.0
[M+Na-2H]-	825.65930	278.8
[M]+	804.68408	301.1
[M]-	804.68518	301.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.69191

303.0

[M+Na]+

827.67385

302.7

[M-H]-

803.67735

291.4

[M+NH4]+

822.71845

308.1

[M+K]+

843.64779

307.6

[M+H-H2O]+

787.68189

286.7

[M+HCOO]-

849.68283

307.5

[M+CH3COO]-

863.69848

299.0

[M+Na-2H]-

825.65930

278.8

[M]+

804.68408

301.1

[M]-

804.68518

301.1

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

Pc(o-18:0/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe