CID 69397

Isopentyl stearate

Structural Information

Molecular Formula
C23H46O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCC(C)C
InChI
InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h22H,4-21H2,1-3H3
InChIKey
WDQOEAOLRIMQDA-UHFFFAOYSA-N
Compound name
3-methylbutyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1113
Patents

354.3498 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.35708 202.4
[M+Na]+ 377.33902 202.5
[M-H]- 353.34252 199.6
[M+NH4]+ 372.38362 215.6
[M+K]+ 393.31296 199.1
[M+H-H2O]+ 337.34706 194.8
[M+HCOO]- 399.34800 219.3
[M+CH3COO]- 413.36365 222.0
[M+Na-2H]- 375.32447 197.8
[M]+ 354.34925 211.0
[M]- 354.35035 211.0
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