PubChemLite - Pc(o-18:2(9z,12z)/22:0) (C48H95NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,47H,6-14,16,18-20,22,24-46H2,1-5H3/p+1/b17-15-,23-21-/t47-/m1/s1

InChIKey

DMPIMBNFIDOLGO-DTRJYZOJSA-O

Compound name

2-[[(2R)-2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]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]+	829.69191	303.2
[M+Na]+	851.67385	304.2
[M+NH4]+	846.71845	277.4
[M+K]+	867.64779	308.5
[M-H]-	827.67735	296.5
[M+Na-2H]-	849.65930	288.8
[M]+	828.68408	302.3
[M]-	828.68518	302.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.69191

303.2

[M+Na]+

851.67385

304.2

[M+NH4]+

846.71845

277.4

[M+K]+

867.64779

308.5

[M-H]-

827.67735

296.5

[M+Na-2H]-

849.65930

288.8

[M]+

828.68408

302.3

[M]-

828.68518

302.3

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

Pc(o-18:2(9z,12z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe