PubChemLite - Pc(20:0/20:3(11z,14z,17z)) (C48H91NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,46H,6-8,10,12-14,16,18-20,22,24-45H2,1-5H3/p+1/b11-9-,17-15-,23-21-/t46-/m1/s1

InChIKey

REABNEVSLLNWCN-NEUZZYPFSA-O

Compound name

2-[hydroxy-[(2R)-3-icosanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]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]+	841.65553	300.2
[M+Na]+	863.63747	301.8
[M+NH4]+	858.68207	278.0
[M+K]+	879.61141	307.3
[M-H]-	839.64097	260.6
[M+Na-2H]-	861.62292	286.5
[M]+	840.64770	299.9
[M]-	840.64880	299.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.65553

300.2

[M+Na]+

863.63747

301.8

[M+NH4]+

858.68207

278.0

[M+K]+

879.61141

307.3

[M-H]-

839.64097

260.6

[M+Na-2H]-

861.62292

286.5

[M]+

840.64770

299.9

[M]-

840.64880

299.9

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

Pc(20:0/20:3(11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe