PubChemLite - Trieleostearin (C57H92O6)

Structural Information

Molecular Formula

SMILES

CCCC/C=C/C=C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C=C\C=C\CCCC)COC(=O)CCCCCCC/C=C\C=C\C=C\CCCC

InChI

InChI=1S/C57H92O6/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/h13-30,54H,4-12,31-53H2,1-3H3/b16-13+,17-14+,18-15+,22-19+,23-20+,24-21+,28-25-,29-26-,30-27-

InChIKey

SBOBXVGDOAOGKL-YRDUZZGMSA-N

Compound name

2,3-bis[[(9Z,11E,13E)-octadeca-9,11,13-trienoyl]oxy]propyl (9Z,11E,13E)-octadeca-9,11,13-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]+	873.69668	313.3
[M+Na]+	895.67862	315.8
[M+NH4]+	890.72322	315.4
[M+K]+	911.65256	318.8
[M-H]-	871.68212	300.7
[M+Na-2H]-	893.66407	309.7
[M]+	872.68885	311.4
[M]-	872.68995	311.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.69668

313.3

[M+Na]+

895.67862

315.8

[M+NH4]+

890.72322

315.4

[M+K]+

911.65256

318.8

[M-H]-

871.68212

300.7

[M+Na-2H]-

893.66407

309.7

[M]+

872.68885

311.4

[M]-

872.68995

311.4

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

Trieleostearin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe