CID 56936022

7z-octadecenyl isobutyrate

Structural Information

Molecular Formula
C22H42O2
SMILES
CCCCCCCCCC/C=C\CCCCCCOC(=O)C(C)C
InChI
InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h13-14,21H,4-12,15-20H2,1-3H3/b14-13-
InChIKey
JQGSOGQDFBRJFA-YPKPFQOOSA-N
Compound name
[(Z)-octadec-7-enyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

338.31848 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.32576 196.3
[M+Na]+ 361.30770 197.2
[M-H]- 337.31120 193.9
[M+NH4]+ 356.35230 210.2
[M+K]+ 377.28164 193.4
[M+H-H2O]+ 321.31574 189.1
[M+HCOO]- 383.31668 213.8
[M+CH3COO]- 397.33233 217.6
[M+Na-2H]- 359.29315 192.4
[M]+ 338.31793 203.8
[M]- 338.31903 203.8
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