PubChemLite - Pc(p-18:1(11z)/24:0) (C50H99NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19,42,45,49H,6-16,18,20-41,43-44,46-48H2,1-5H3/p+1/b19-17-,45-42-/t49-/m1/s1

InChIKey

FKJFQKGICJZAJQ-XWKRXFSPSA-O

Compound name

2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]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]+	857.72322	310.5
[M+Na]+	879.70516	310.8
[M-H]-	855.70866	299.1
[M+NH4]+	874.74976	316.3
[M+K]+	895.67910	316.4
[M+H-H2O]+	839.71320	294.1
[M+HCOO]-	901.71414	315.2
[M+CH3COO]-	915.72979	306.6
[M+Na-2H]-	877.69061	285.9
[M]+	856.71539	308.6
[M]-	856.71649	308.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

857.72322

310.5

[M+Na]+

879.70516

310.8

[M-H]-

855.70866

299.1

[M+NH4]+

874.74976

316.3

[M+K]+

895.67910

316.4

[M+H-H2O]+

839.71320

294.1

[M+HCOO]-

901.71414

315.2

[M+CH3COO]-

915.72979

306.6

[M+Na-2H]-

877.69061

285.9

[M]+

856.71539

308.6

[M]-

856.71649

308.6

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

Pc(p-18:1(11z)/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe