CID 6479318

Chembl3274115

Structural Information

Molecular Formula
C20H26O4
SMILES
CCC(=O)C(CC/C=C/CCC1=CC2=C(C=C1)OCO2)C(=O)CC
InChI
InChI=1S/C20H26O4/c1-3-17(21)16(18(22)4-2)10-8-6-5-7-9-15-11-12-19-20(13-15)24-14-23-19/h5-6,11-13,16H,3-4,7-10,14H2,1-2H3/b6-5+
InChIKey
FXPMDQKCBRJXGI-AATRIKPKSA-N
Compound name
4-[(E)-6-(1,3-benzodioxol-5-yl)hex-3-enyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

330.1831 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 185.0
[M+Na]+ 353.17232 188.9
[M-H]- 329.17582 189.2
[M+NH4]+ 348.21692 198.6
[M+K]+ 369.14626 187.4
[M+H-H2O]+ 313.18036 178.4
[M+HCOO]- 375.18130 201.4
[M+CH3COO]- 389.19695 211.0
[M+Na-2H]- 351.15777 184.3
[M]+ 330.18255 190.0
[M]- 330.18365 190.0
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

No patent data available for this compound.