CID 6479311

Chembl3274108

Structural Information

Molecular Formula
C20H26O3
SMILES
CC/C(=C\CCC1=CC2=C(C=C1)OCO2)/CCC3CCCC3=O
InChI
InChI=1S/C20H26O3/c1-2-15(9-11-17-7-4-8-18(17)21)5-3-6-16-10-12-19-20(13-16)23-14-22-19/h5,10,12-13,17H,2-4,6-9,11,14H2,1H3/b15-5+
InChIKey
COCMFEYBPXIASI-PJQLUOCWSA-N
Compound name
2-[(E)-6-(1,3-benzodioxol-5-yl)-3-ethylhex-3-enyl]cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

314.1882 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 179.7
[M+Na]+ 337.17742 184.0
[M-H]- 313.18092 187.2
[M+NH4]+ 332.22202 195.9
[M+K]+ 353.15136 181.7
[M+H-H2O]+ 297.18546 173.9
[M+HCOO]- 359.18640 197.1
[M+CH3COO]- 373.20205 205.9
[M+Na-2H]- 335.16287 178.2
[M]+ 314.18765 181.0
[M]- 314.18875 181.0
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