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

7470
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

literature stripe

Patent stripe

patents stripe