CID 108895

Trimethylolpropane monostearate

Structural Information

Molecular Formula
C24H48O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)CO
InChI
InChI=1S/C24H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-24(4-2,20-25)21-26/h25-26H,3-22H2,1-2H3
InChIKey
WZUNUACWCJJERC-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4492
Patents

400.35526 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.36254 211.7
[M+Na]+ 423.34448 210.9
[M-H]- 399.34798 206.0
[M+NH4]+ 418.38908 206.6
[M+K]+ 439.31842 206.6
[M+H-H2O]+ 383.35252 204.5
[M+HCOO]- 445.35346 218.9
[M+CH3COO]- 459.36911 223.1
[M+Na-2H]- 421.32993 208.0
[M]+ 400.35471 219.9
[M]- 400.35581 219.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.