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

7427
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 208.3
[M+Na]+ 423.34448 212.6
[M+NH4]+ 418.38908 210.0
[M+K]+ 439.31842 208.6
[M-H]- 399.34798 203.9
[M+Na-2H]- 421.32993 205.2
[M]+ 400.35471 207.2
[M]- 400.35581 207.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe