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
2
Annotation Hits

0
References

499
Patents

356.32904 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.33632 200.0
[M+Na]+ 379.31826 200.2
[M-H]- 355.32176 195.9
[M+NH4]+ 374.36286 212.3
[M+K]+ 395.29220 196.2
[M+H-H2O]+ 339.32630 192.5
[M+HCOO]- 401.32724 216.9
[M+CH3COO]- 415.34289 217.5
[M+Na-2H]- 377.30371 196.8
[M]+ 356.32849 208.4
[M]- 356.32959 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