CID 6479449

Chembl3272544

Structural Information

Molecular Formula
C22H23ClO3
SMILES
CCC(=O)C(CC1=CC=C(C=C1)/C=C/C2=C(C=C(C=C2)O)Cl)C(=O)CC
InChI
InChI=1S/C22H23ClO3/c1-3-21(25)19(22(26)4-2)13-16-7-5-15(6-8-16)9-10-17-11-12-18(24)14-20(17)23/h5-12,14,19,24H,3-4,13H2,1-2H3/b10-9+
InChIKey
JFINKWKKGUBUNJ-MDZDMXLPSA-N
Compound name
4-[[4-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

370.13358 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14086 187.5
[M+Na]+ 393.12280 193.7
[M-H]- 369.12630 192.3
[M+NH4]+ 388.16740 199.9
[M+K]+ 409.09674 186.9
[M+H-H2O]+ 353.13084 180.5
[M+HCOO]- 415.13178 201.4
[M+CH3COO]- 429.14743 216.1
[M+Na-2H]- 391.10825 184.8
[M]+ 370.13303 191.4
[M]- 370.13413 191.4
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