PubChemLite - Pc(o-14:0/18:2) (C40H79NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,39H,6-13,15,17-19,22-38H2,1-5H3/p+1/b16-14-,21-20-/t39-/m1/s1

InChIKey

IWGRIIUADPXTSC-UESLNCBNSA-O

Compound name

2-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecoxypropoxy]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]+	717.56668	278.9
[M+Na]+	739.54862	281.1
[M-H]-	715.55212	271.3
[M+NH4]+	734.59322	284.9
[M+K]+	755.52256	282.5
[M+H-H2O]+	699.55666	263.4
[M+HCOO]-	761.55760	287.4
[M+CH3COO]-	775.57325	280.3
[M+Na-2H]-	737.53407	258.2
[M]+	716.55885	276.3
[M]-	716.55995	276.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.56668

278.9

[M+Na]+

739.54862

281.1

[M-H]-

715.55212

271.3

[M+NH4]+

734.59322

284.9

[M+K]+

755.52256

282.5

[M+H-H2O]+

699.55666

263.4

[M+HCOO]-

761.55760

287.4

[M+CH3COO]-

775.57325

280.3

[M+Na-2H]-

737.53407

258.2

[M]+

716.55885

276.3

[M]-

716.55995

276.3

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

Pc(o-14:0/18:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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