CID 6479319

Chembl3274118

Structural Information

Molecular Formula
C23H34O4
SMILES
CC/C(=C\CCC1=CC(=C(C=C1)OC)OC)/CCC(C(=O)CC)C(=O)CC
InChI
InChI=1S/C23H34O4/c1-6-17(12-14-19(20(24)7-2)21(25)8-3)10-9-11-18-13-15-22(26-4)23(16-18)27-5/h10,13,15-16,19H,6-9,11-12,14H2,1-5H3/b17-10+
InChIKey
FVYKAELGRBCZNZ-LICLKQGHSA-N
Compound name
4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

374.2457 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.25298 195.6
[M+Na]+ 397.23492 198.6
[M-H]- 373.23842 197.6
[M+NH4]+ 392.27952 207.7
[M+K]+ 413.20886 195.8
[M+H-H2O]+ 357.24296 187.8
[M+HCOO]- 419.24390 212.9
[M+CH3COO]- 433.25955 223.7
[M+Na-2H]- 395.22037 190.3
[M]+ 374.24515 202.5
[M]- 374.24625 202.5
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