CID 6479315

Chembl3274112

Structural Information

Molecular Formula
C20H26O4
SMILES
CC/C(=C\CCC1=CC2=C(C=C1)OCO2)/CCC(C(=O)C)C(=O)C
InChI
InChI=1S/C20H26O4/c1-4-16(8-10-18(14(2)21)15(3)22)6-5-7-17-9-11-19-20(12-17)24-13-23-19/h6,9,11-12,18H,4-5,7-8,10,13H2,1-3H3/b16-6+
InChIKey
NXCITYVCKNFXGJ-OMCISZLKSA-N
Compound name
3-[(E)-6-(1,3-benzodioxol-5-yl)-3-ethylhex-3-enyl]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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 185.2
[M+Na]+ 353.17232 188.8
[M-H]- 329.17582 189.5
[M+NH4]+ 348.21692 198.8
[M+K]+ 369.14626 187.9
[M+H-H2O]+ 313.18036 178.8
[M+HCOO]- 375.18130 200.6
[M+CH3COO]- 389.19695 212.0
[M+Na-2H]- 351.15777 183.3
[M]+ 330.18255 189.6
[M]- 330.18365 189.6
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.