PubChemLite - Trimethylolpropane triisostearate (C60H116O6)

Structural Information

Molecular Formula

SMILES

CCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C60H116O6/c1-8-60(51-64-57(61)48-42-36-30-24-18-12-9-15-21-27-33-39-45-54(2)3,52-65-58(62)49-43-37-31-25-19-13-10-16-22-28-34-40-46-55(4)5)53-66-59(63)50-44-38-32-26-20-14-11-17-23-29-35-41-47-56(6)7/h54-56H,8-53H2,1-7H3

InChIKey

RKJGFHYCZPZJPE-UHFFFAOYSA-N

Compound name

2,2-bis(16-methylheptadecanoyloxymethyl)butyl 16-methylheptadecanoate

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	326.9
[M+Na]+	955.86642	330.0
[M-H]-	931.86992	313.1
[M+NH4]+	950.91102	338.6
[M+K]+	971.84036	343.7
[M+H-H2O]+	915.87446	326.4
[M+HCOO]-	977.87540	316.2
[M+CH3COO]-	991.89105	327.4
[M+Na-2H]-	953.85187	305.0
[M]+	932.87665	332.0
[M]-	932.87775	332.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.88448

326.9

[M+Na]+

955.86642

330.0

[M-H]-

931.86992

313.1

[M+NH4]+

950.91102

338.6

[M+K]+

971.84036

343.7

[M+H-H2O]+

915.87446

326.4

[M+HCOO]-

977.87540

316.2

[M+CH3COO]-

991.89105

327.4

[M+Na-2H]-

953.85187

305.0

[M]+

932.87665

332.0

[M]-

932.87775

332.0

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

Trimethylolpropane triisostearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe