PubChemLite - 1-g-linolenoyl-2-linoleoyl-3-g-linolenoyl-glycerol (C57H94O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34-35,37-38,54H,4-15,22-24,31-33,36,39-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-

InChIKey

SMCANYRCIGNWLA-LHFHLTMTSA-N

Compound name

1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

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]+	875.71228	315.2
[M+Na]+	897.69422	317.2
[M+NH4]+	892.73882	317.3
[M+K]+	913.66816	320.4
[M-H]-	873.69772	301.9
[M+Na-2H]-	895.67967	311.2
[M]+	874.70445	313.1
[M]-	874.70555	313.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.71228

315.2

[M+Na]+

897.69422

317.2

[M+NH4]+

892.73882

317.3

[M+K]+

913.66816

320.4

[M-H]-

873.69772

301.9

[M+Na-2H]-

895.67967

311.2

[M]+

874.70445

313.1

[M]-

874.70555

313.1

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

1-g-linolenoyl-2-linoleoyl-3-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe