CID 56936019

16-methyl-9z-heptadecenyl isobutyrate

Structural Information

Molecular Formula
C22H42O2
SMILES
CC(C)CCCCC/C=C\CCCCCCCCOC(=O)C(C)C
InChI
InChI=1S/C22H42O2/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-22(23)21(3)4/h6,8,20-21H,5,7,9-19H2,1-4H3/b8-6-
InChIKey
ULNXKSFWDNHBAD-VURMDHGXSA-N
Compound name
[(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

338.31848 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.32576 196.8
[M+Na]+ 361.30770 197.5
[M-H]- 337.31120 194.4
[M+NH4]+ 356.35230 210.5
[M+K]+ 377.28164 194.2
[M+H-H2O]+ 321.31574 189.7
[M+HCOO]- 383.31668 213.2
[M+CH3COO]- 397.33233 218.4
[M+Na-2H]- 359.29315 191.5
[M]+ 338.31793 203.6
[M]- 338.31903 203.6
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