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

literature stripe

Patent stripe

patents stripe