CID 6479310

Chembl3274107

Structural Information

Molecular Formula
C21H28O3
SMILES
CC/C(=C\CCC1=CC2=C(C=C1)OCO2)/CCC3CCCCC3=O
InChI
InChI=1S/C21H28O3/c1-2-16(10-12-18-8-3-4-9-19(18)22)6-5-7-17-11-13-20-21(14-17)24-15-23-20/h6,11,13-14,18H,2-5,7-10,12,15H2,1H3/b16-6+
InChIKey
COXDJYQOFLGLRV-OMCISZLKSA-N
Compound name
2-[(E)-6-(1,3-benzodioxol-5-yl)-3-ethylhex-3-enyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

328.20386 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 183.0
[M+Na]+ 351.19308 186.0
[M-H]- 327.19658 189.9
[M+NH4]+ 346.23768 196.6
[M+K]+ 367.16702 183.5
[M+H-H2O]+ 311.20112 175.7
[M+HCOO]- 373.20206 197.8
[M+CH3COO]- 387.21771 209.2
[M+Na-2H]- 349.17853 182.5
[M]+ 328.20331 182.3
[M]- 328.20441 182.3
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