PubChemLite - Trimethylolpropane tristearate (C60H116O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C60H116O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57(61)64-54-60(8-4,55-65-58(62)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-56H2,1-4H3

InChIKey

PDDAEITXZXSQGZ-UHFFFAOYSA-N

Compound name

2,2-bis(octadecanoyloxymethyl)butyl 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]+	933.88448	329.5
[M+Na]+	955.86642	330.9
[M-H]-	931.86992	310.9
[M+NH4]+	950.91102	336.2
[M+K]+	971.84036	343.1
[M+H-H2O]+	915.87446	327.1
[M+HCOO]-	977.87540	325.9
[M+CH3COO]-	991.89105	326.2
[M+Na-2H]-	953.85187	305.3
[M]+	932.87665	333.5
[M]-	932.87775	333.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.88448

329.5

[M+Na]+

955.86642

330.9

[M-H]-

931.86992

310.9

[M+NH4]+

950.91102

336.2

[M+K]+

971.84036

343.1

[M+H-H2O]+

915.87446

327.1

[M+HCOO]-

977.87540

325.9

[M+CH3COO]-

991.89105

326.2

[M+Na-2H]-

953.85187

305.3

[M]+

932.87665

333.5

[M]-

932.87775

333.5

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

Trimethylolpropane tristearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe