CID 56935997

(z)-7-octadecenyl butyrate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

338.31848 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.325756 195.5
[M+Na]+ 361.307698 196.6
[M-H]- 337.311204 193.0
[M+NH4]+ 356.352303 209.4
[M+K]+ 377.281638 192.4
[M+H-H2O]+ 321.315740 188.1
[M+HCOO]- 383.316681 214.0
[M+CH3COO]- 397.332331 216.9
[M+Na-2H]- 359.293146 192.9
[M]+ 338.31793142 203.7
[M]- 338.31902858 203.7
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