PubChemLite - 1-stearoyl-2-homo-g-linolenoyl-3-stearoyl-glycerol (C59H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h16,19,25,28,32,35,56H,4-15,17-18,20-24,26-27,29-31,33-34,36-55H2,1-3H3/b19-16-,28-25-,35-32-

InChIKey

GIQVVWVTQFGYMZ-USOCZXNCSA-N

Compound name

1,3-di(octadecanoyloxy)propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	913.82188	330.6
[M+Na]+	935.80382	330.2
[M+NH4]+	930.84842	332.6
[M+K]+	951.77776	334.5
[M-H]-	911.80732	312.8
[M+Na-2H]-	933.78927	324.0
[M]+	912.81405	326.9
[M]-	912.81515	326.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

913.82188

330.6

[M+Na]+

935.80382

330.2

[M+NH4]+

930.84842

332.6

[M+K]+

951.77776

334.5

[M-H]-

911.80732

312.8

[M+Na-2H]-

933.78927

324.0

[M]+

912.81405

326.9

[M]-

912.81515

326.9

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

1-stearoyl-2-homo-g-linolenoyl-3-stearoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe