CID 95409

Butyl 12-hydroxyoctadecanoate

Structural Information

Molecular Formula
C22H44O3
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OCCCC)O
InChI
InChI=1S/C22H44O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h21,23H,3-20H2,1-2H3
InChIKey
UJMGZZUDBFIODG-UHFFFAOYSA-N
Compound name
butyl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

356.32904 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.336316 201.0
[M+Na]+ 379.318258 201.0
[M-H]- 355.321764 196.9
[M+NH4]+ 374.362863 213.2
[M+K]+ 395.292198 197.4
[M+H-H2O]+ 339.326300 193.6
[M+HCOO]- 401.327241 216.9
[M+CH3COO]- 415.342891 218.3
[M+Na-2H]- 377.303706 196.5
[M]+ 356.32849142 208.7
[M]- 356.32958858 208.7
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