PubChemLite - Pc(20:3(5z,8z,11z)/20:0) (C48H91NO8P)

Structural Information

Molecular Formula

SMILES

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

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/h20,22,26,28,32,34,46H,6-19,21,23-25,27,29-31,33,35-45H2,1-5H3/p+1/b22-20-,28-26-,34-32-/t46-/m1/s1

InChIKey

ZZJQEMSWMGGWDG-OCRPJUMPSA-O

Compound name

2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-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	301.7
[M+Na]+	863.63747	303.6
[M-H]-	839.64097	294.9
[M+NH4]+	858.68207	310.5
[M+K]+	879.61141	307.9
[M+H-H2O]+	823.64551	286.4
[M+HCOO]-	885.64645	306.2
[M+CH3COO]-	899.66210	300.4
[M+Na-2H]-	861.62292	279.3
[M]+	840.64770	300.3
[M]-	840.64880	300.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.65553

301.7

[M+Na]+

863.63747

303.6

[M-H]-

839.64097

294.9

[M+NH4]+

858.68207

310.5

[M+K]+

879.61141

307.9

[M+H-H2O]+

823.64551

286.4

[M+HCOO]-

885.64645

306.2

[M+CH3COO]-

899.66210

300.4

[M+Na-2H]-

861.62292

279.3

[M]+

840.64770

300.3

[M]-

840.64880

300.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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