PubChemLite - Pc(o-18:2(9z,12z)/18:2(9z,12z)) (C44H83NO7P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43H,6-13,18-19,24-42H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-/t43-/m1/s1

InChIKey

XCCONPVPHCCYNF-KPFPPAHTSA-O

Compound name

2-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]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]+	769.59798	287.5
[M+Na]+	791.57992	290.1
[M-H]-	767.58342	279.9
[M+NH4]+	786.62452	294.0
[M+K]+	807.55386	292.3
[M+H-H2O]+	751.58796	271.7
[M+HCOO]-	813.58890	296.1
[M+CH3COO]-	827.60455	288.1
[M+Na-2H]-	789.56537	266.2
[M]+	768.59015	284.7
[M]-	768.59125	284.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.59798

287.5

[M+Na]+

791.57992

290.1

[M-H]-

767.58342

279.9

[M+NH4]+

786.62452

294.0

[M+K]+

807.55386

292.3

[M+H-H2O]+

751.58796

271.7

[M+HCOO]-

813.58890

296.1

[M+CH3COO]-

827.60455

288.1

[M+Na-2H]-

789.56537

266.2

[M]+

768.59015

284.7

[M]-

768.59125

284.7

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)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe