CID 168316

3-hydroxypropyl stearate

Structural Information

Molecular Formula
C21H42O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCO
InChI
InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22/h22H,2-20H2,1H3
InChIKey
TVFNPSNDNZSCBM-UHFFFAOYSA-N
Compound name
3-hydroxypropyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

136
Patents

342.3134 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.32068 195.6
[M+Na]+ 365.30262 196.2
[M-H]- 341.30612 191.7
[M+NH4]+ 360.34722 208.5
[M+K]+ 381.27656 192.5
[M+H-H2O]+ 325.31066 188.3
[M+HCOO]- 387.31160 212.9
[M+CH3COO]- 401.32725 214.6
[M+Na-2H]- 363.28807 193.0
[M]+ 342.31285 203.6
[M]- 342.31395 203.6
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