CID 3007341

Chembl3272546

Structural Information

Molecular Formula
C22H26O3
SMILES
CCC(=O)C(CC1=CC=C(C=C1)CC2=CC=C(C=C2)OC)C(=O)CC
InChI
InChI=1S/C22H26O3/c1-4-21(23)20(22(24)5-2)15-18-8-6-16(7-9-18)14-17-10-12-19(25-3)13-11-17/h6-13,20H,4-5,14-15H2,1-3H3
InChIKey
ZXLIDANFIWPPGZ-UHFFFAOYSA-N
Compound name
4-[[4-[(4-methoxyphenyl)methyl]phenyl]methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

338.1882 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.19548 183.6
[M+Na]+ 361.17742 188.1
[M-H]- 337.18092 189.4
[M+NH4]+ 356.22202 196.7
[M+K]+ 377.15136 184.5
[M+H-H2O]+ 321.18546 175.0
[M+HCOO]- 383.18640 203.2
[M+CH3COO]- 397.20205 215.2
[M+Na-2H]- 359.16287 182.3
[M]+ 338.18765 187.3
[M]- 338.18875 187.3
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