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: 357
Patents: 356.32904 Da
Monoisotopic Mass: 8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	357.33632	197.4
[M+Na]+	379.31826	203.4
[M+NH4]+	374.36286	201.6
[M+K]+	395.29220	195.3
[M-H]-	355.32176	194.8
[M+Na-2H]-	377.30371	195.9
[M]+	356.32849	197.0
[M]-	356.32959	197.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe