CID 74009

1,4-butanediol monostearate

Structural Information

Molecular Formula
C22H44O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCCO
InChI
InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h23H,2-21H2,1H3
InChIKey
IKDHIMYPOLRLJB-UHFFFAOYSA-N
Compound name
4-hydroxybutyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

449
Patents

356.32904 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.336316 200.0
[M+Na]+ 379.318258 200.2
[M-H]- 355.321764 195.9
[M+NH4]+ 374.362863 212.3
[M+K]+ 395.292198 196.2
[M+H-H2O]+ 339.326300 192.5
[M+HCOO]- 401.327241 216.9
[M+CH3COO]- 415.342891 217.5
[M+Na-2H]- 377.303706 196.8
[M]+ 356.32849142 208.4
[M]- 356.32958858 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe