CID 14878

Propylene glycol monostearate

Structural Information

Molecular Formula
C21H42O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(C)O
InChI
InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3
InChIKey
FKOKUHFZNIUSLW-UHFFFAOYSA-N
Compound name
2-hydroxypropyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3
References

53519
Patents

342.3134 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.320676 196.6
[M+Na]+ 365.302618 197.0
[M-H]- 341.306124 192.7
[M+NH4]+ 360.347223 209.4
[M+K]+ 381.276558 193.7
[M+H-H2O]+ 325.310660 189.3
[M+HCOO]- 387.311601 212.8
[M+CH3COO]- 401.327251 215.3
[M+Na-2H]- 363.288066 192.6
[M]+ 342.31285142 203.9
[M]- 342.31394858 203.9
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