PubChemLite - 1-arachidonyl-2-g-linolenoyl-3-arachidonyl-glycerol (C61H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,32,40,43,58H,4-17,19-20,22-26,28-31,33-39,41-42,44-57H2,1-3H3/b21-18-,32-27-,43-40-

InChIKey

JZQMWAXRJJGBMX-WROZEIRXSA-N

Compound name

[3-icosanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] icosanoate

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]+	941.85318	336.7
[M+Na]+	963.83512	336.1
[M+NH4]+	958.87972	338.7
[M+K]+	979.80906	340.8
[M-H]-	939.83862	318.2
[M+Na-2H]-	961.82057	329.4
[M]+	940.84535	332.9
[M]-	940.84645	332.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

941.85318

336.7

[M+Na]+

963.83512

336.1

[M+NH4]+

958.87972

338.7

[M+K]+

979.80906

340.8

[M-H]-

939.83862

318.2

[M+Na-2H]-

961.82057

329.4

[M]+

940.84535

332.9

[M]-

940.84645

332.9

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

1-arachidonyl-2-g-linolenoyl-3-arachidonyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe