PubChemLite - 1,3-linolein-2-olein (C57H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=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/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,30-27-

InChIKey

UDQCIYKUZOQISE-GGDOOUPISA-N

Compound name

1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (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	320.8
[M+Na]+	903.74122	321.5
[M+NH4]+	898.78582	322.8
[M+K]+	919.71516	325.1
[M-H]-	879.74472	305.1
[M+Na-2H]-	901.72667	315.6
[M]+	880.75145	317.8
[M]-	880.75255	317.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.75928

320.8

[M+Na]+

903.74122

321.5

[M+NH4]+

898.78582

322.8

[M+K]+

919.71516

325.1

[M-H]-

879.74472

305.1

[M+Na-2H]-

901.72667

315.6

[M]+

880.75145

317.8

[M]-

880.75255

317.8

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

1,3-linolein-2-olein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe