CID 508829

3-(benzenesulfinyl)-n-[2-[[1-[(4-chlorophenyl)methyl]-4-piperidyl]methylamino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C28H30ClN3O3S
SMILES
C1CN(CCC1CNC(=O)CNC(=O)C2=CC(=CC=C2)S(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C28H30ClN3O3S/c29-24-11-9-22(10-12-24)20-32-15-13-21(14-16-32)18-30-27(33)19-31-28(34)23-5-4-8-26(17-23)36(35)25-6-2-1-3-7-25/h1-12,17,21H,13-16,18-20H2,(H,30,33)(H,31,34)
InChIKey
SOKCVERNPMAFKZ-UHFFFAOYSA-N
Compound name
3-(benzenesulfinyl)-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.1696 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.17688 221.4
[M+Na]+ 546.15882 222.6
[M-H]- 522.16232 230.4
[M+NH4]+ 541.20342 225.2
[M+K]+ 562.13276 215.1
[M+H-H2O]+ 506.16686 210.3
[M+HCOO]- 568.16780 228.8
[M+CH3COO]- 582.18345 244.9
[M+Na-2H]- 544.14427 218.8
[M]+ 523.16905 221.1
[M]- 523.17015 221.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.