CID 3007347

Chembl3272552

Structural Information

Molecular Formula
C23H28O3
SMILES
CCC(=O)C(CC1=CC=C(C=C1)CCC2=CC=C(C=C2)OC)C(=O)CC
InChI
InChI=1S/C23H28O3/c1-4-22(24)21(23(25)5-2)16-19-10-8-17(9-11-19)6-7-18-12-14-20(26-3)15-13-18/h8-15,21H,4-7,16H2,1-3H3
InChIKey
USKDWMYXLIMPLM-UHFFFAOYSA-N
Compound name
4-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

352.20386 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21114 188.3
[M+Na]+ 375.19308 192.3
[M-H]- 351.19658 193.9
[M+NH4]+ 370.23768 200.8
[M+K]+ 391.16702 188.5
[M+H-H2O]+ 335.20112 179.5
[M+HCOO]- 397.20206 207.5
[M+CH3COO]- 411.21771 218.1
[M+Na-2H]- 373.17853 186.4
[M]+ 352.20331 192.3
[M]- 352.20441 192.3
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.