PubChemLite - Pc(14:0/20:3(5z,8z,11z)) (C42H79NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h19-20,22-23,27,29,40H,6-18,21,24-26,28,30-39H2,1-5H3/p+1/b20-19-,23-22-,29-27-/t40-/m1/s1

InChIKey

XWHIBISICRMDDW-ZLBNXBDKSA-O

Compound name

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]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]+	757.56158	282.0
[M+Na]+	779.54352	284.8
[M+NH4]+	774.58812	258.6
[M+K]+	795.51746	290.8
[M-H]-	755.54702	276.5
[M+Na-2H]-	777.52897	270.3
[M]+	756.55375	282.3
[M]-	756.55485	282.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.56158

282.0

[M+Na]+

779.54352

284.8

[M+NH4]+

774.58812

258.6

[M+K]+

795.51746

290.8

[M-H]-

755.54702

276.5

[M+Na-2H]-

777.52897

270.3

[M]+

756.55375

282.3

[M]-

756.55485

282.3

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

Pc(14:0/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe