CID 6479444

Chembl3278788

Structural Information

Molecular Formula
C22H24O3
SMILES
CCC(=O)C(CC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)O)C(=O)CC
InChI
InChI=1S/C22H24O3/c1-3-21(24)20(22(25)4-2)15-18-9-7-16(8-10-18)5-6-17-11-13-19(23)14-12-17/h5-14,20,23H,3-4,15H2,1-2H3/b6-5+
InChIKey
SEWVKYXTHRJYKR-AATRIKPKSA-N
Compound name
4-[[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

336.17255 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.17983 182.7
[M+Na]+ 359.16177 187.1
[M-H]- 335.16527 187.2
[M+NH4]+ 354.20637 195.2
[M+K]+ 375.13571 182.1
[M+H-H2O]+ 319.16981 174.6
[M+HCOO]- 381.17075 201.1
[M+CH3COO]- 395.18640 211.3
[M+Na-2H]- 357.14722 181.0
[M]+ 336.17200 183.8
[M]- 336.17310 183.8
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