CID 56935996

6-octadecenyl 3-methylbutanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

354.3498 Da
Monoisotopic Mass

10.1
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

No literature data available for this compound.

Patent stripe

patents stripe