PubChemLite - Tristearin (C57H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C57H110O6/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/h54H,4-53H2,1-3H3

InChIKey

DCXXMTOCNZCJGO-UHFFFAOYSA-N

Compound name

2,3-di(octadecanoyloxy)propyl octadecanoate

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]+	891.83754	325.2
[M+Na]+	913.81948	327.9
[M-H]-	889.82298	306.7
[M+NH4]+	908.86408	332.0
[M+K]+	929.79342	337.9
[M+H-H2O]+	873.82752	325.3
[M+HCOO]-	935.82846	319.4
[M+CH3COO]-	949.84411	318.8
[M+Na-2H]-	911.80493	302.1
[M]+	890.82971	327.3
[M]-	890.83081	327.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.83754

325.2

[M+Na]+

913.81948

327.9

[M-H]-

889.82298

306.7

[M+NH4]+

908.86408

332.0

[M+K]+

929.79342

337.9

[M+H-H2O]+

873.82752

325.3

[M+HCOO]-

935.82846

319.4

[M+CH3COO]-

949.84411

318.8

[M+Na-2H]-

911.80493

302.1

[M]+

890.82971

327.3

[M]-

890.83081

327.3

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

Tristearin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe