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

literature stripe

Patent stripe

patents stripe