CID 479857

Chembl420242

Structural Information

Molecular Formula
C28H33ClN2O2S
SMILES
CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3=CC=CC=C3Cl)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C28H33ClN2O2S/c1-30(34(32,33)26-12-6-3-7-13-26)22-25(27-14-8-9-15-28(27)29)18-21-31-19-16-24(17-20-31)23-10-4-2-5-11-23/h2-15,24-25H,16-22H2,1H3
InChIKey
SAAXXRQGKOSDGS-UHFFFAOYSA-N
Compound name
N-[2-(2-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

496.19513 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.20241 218.3
[M+Na]+ 519.18435 220.5
[M-H]- 495.18785 228.5
[M+NH4]+ 514.22895 224.2
[M+K]+ 535.15829 213.4
[M+H-H2O]+ 479.19239 206.8
[M+HCOO]- 541.19333 225.1
[M+CH3COO]- 555.20898 240.1
[M+Na-2H]- 517.16980 217.1
[M]+ 496.19458 219.3
[M]- 496.19568 219.3
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