CID 6479317

Chembl3274114

Structural Information

Molecular Formula
C21H28O4
SMILES
CCC(=O)C(CC/C(=C/CCC1=CC2=C(C=C1)OCO2)/C)C(=O)CC
InChI
InChI=1S/C21H28O4/c1-4-18(22)17(19(23)5-2)11-9-15(3)7-6-8-16-10-12-20-21(13-16)25-14-24-20/h7,10,12-13,17H,4-6,8-9,11,14H2,1-3H3/b15-7+
InChIKey
JQSLRLDJXAMBDX-VIZOYTHASA-N
Compound name
4-[(E)-6-(1,3-benzodioxol-5-yl)-3-methylhex-3-enyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

344.19876 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 190.0
[M+Na]+ 367.18798 193.2
[M-H]- 343.19148 194.1
[M+NH4]+ 362.23258 203.0
[M+K]+ 383.16192 192.1
[M+H-H2O]+ 327.19602 183.5
[M+HCOO]- 389.19696 205.1
[M+CH3COO]- 403.21261 214.9
[M+Na-2H]- 365.17343 187.6
[M]+ 344.19821 194.8
[M]- 344.19931 194.8
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.