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

literature stripe

Patent stripe

patents stripe