PubChemLite - Pc(o-24:0/18:3(6z,9z,12z)) (C50H97NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h15,17,21,29,33,35,49H,6-14,16,18-20,22-28,30-32,34,36-48H2,1-5H3/p+1/b17-15-,29-21-,35-33-/t49-/m1/s1

InChIKey

LDFITNYTODJQBW-AQBSXLNYSA-O

Compound name

2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetracosoxypropoxy]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]+	855.70754	308.2
[M+Na]+	877.68948	309.1
[M-H]-	853.69298	297.6
[M+NH4]+	872.73408	314.3
[M+K]+	893.66342	314.3
[M+H-H2O]+	837.69752	291.8
[M+HCOO]-	899.69846	313.8
[M+CH3COO]-	913.71411	305.2
[M+Na-2H]-	875.67493	284.1
[M]+	854.69971	306.1
[M]-	854.70081	306.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.70754

308.2

[M+Na]+

877.68948

309.1

[M-H]-

853.69298

297.6

[M+NH4]+

872.73408

314.3

[M+K]+

893.66342

314.3

[M+H-H2O]+

837.69752

291.8

[M+HCOO]-

899.69846

313.8

[M+CH3COO]-

913.71411

305.2

[M+Na-2H]-

875.67493

284.1

[M]+

854.69971

306.1

[M]-

854.70081

306.1

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

Pc(o-24:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe