PubChemLite - Pc(o-14:0/20:4) (C42H79NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,41H,6-13,15,17-19,22,25-26,28,30-40H2,1-5H3/p+1/b16-14-,21-20-,24-23-,29-27-/t41-/m1/s1

InChIKey

QDJNAVHJGDXLRA-JPHHGWJMSA-O

Compound name

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	741.56668	281.1
[M+Na]+	763.54862	284.1
[M-H]-	739.55212	274.3
[M+NH4]+	758.59322	287.6
[M+K]+	779.52256	285.4
[M+H-H2O]+	723.55666	265.5
[M+HCOO]-	785.55760	290.5
[M+CH3COO]-	799.57325	282.8
[M+Na-2H]-	761.53407	260.6
[M]+	740.55885	278.2
[M]-	740.55995	278.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.56668

281.1

[M+Na]+

763.54862

284.1

[M-H]-

739.55212

274.3

[M+NH4]+

758.59322

287.6

[M+K]+

779.52256

285.4

[M+H-H2O]+

723.55666

265.5

[M+HCOO]-

785.55760

290.5

[M+CH3COO]-

799.57325

282.8

[M+Na-2H]-

761.53407

260.6

[M]+

740.55885

278.2

[M]-

740.55995

278.2

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

Pc(o-14:0/20:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe