PubChemLite - Triglyceride oll,sn (C57H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H100O6/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/h16,18-19,21,25-30,54H,4-15,17,20,22-24,31-53H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-/t54-/m0/s1

InChIKey

VVEBTVMJPTZDHO-YQFZQLSNSA-N

Compound name

[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] (Z)-octadec-9-enoate

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]+	881.75928	314.8
[M+Na]+	903.74122	320.6
[M-H]-	879.74472	300.4
[M+NH4]+	898.78582	323.2
[M+K]+	919.71516	328.3
[M+H-H2O]+	863.74926	315.2
[M+HCOO]-	925.75020	313.2
[M+CH3COO]-	939.76585	313.9
[M+Na-2H]-	901.72667	294.3
[M]+	880.75145	315.9
[M]-	880.75255	315.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.75928

314.8

[M+Na]+

903.74122

320.6

[M-H]-

879.74472

300.4

[M+NH4]+

898.78582

323.2

[M+K]+

919.71516

328.3

[M+H-H2O]+

863.74926

315.2

[M+HCOO]-

925.75020

313.2

[M+CH3COO]-

939.76585

313.9

[M+Na-2H]-

901.72667

294.3

[M]+

880.75145

315.9

[M]-

880.75255

315.9

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

Triglyceride oll,sn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe