CID 465590

Chembl159191

Structural Information

Molecular Formula
C27H24ClNO2
SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CC#CC(=O)C3=CC=CC(=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H24ClNO2/c28-25-13-11-24(12-14-25)27(31)15-18-29(19-16-27)17-5-10-26(30)23-9-4-8-22(20-23)21-6-2-1-3-7-21/h1-4,6-9,11-14,20,31H,15-19H2
InChIKey
IGTNXKKNTHRVBZ-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3-phenylphenyl)but-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

429.14957 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.15685 210.1
[M+Na]+ 452.13879 218.8
[M-H]- 428.14229 215.0
[M+NH4]+ 447.18339 218.0
[M+K]+ 468.11273 205.4
[M+H-H2O]+ 412.14683 193.4
[M+HCOO]- 474.14777 215.6
[M+CH3COO]- 488.16342 215.3
[M+Na-2H]- 450.12424 208.0
[M]+ 429.14902 201.5
[M]- 429.15012 201.5
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

No patent data available for this compound.