CID 479861

Chembl316280

Structural Information

Molecular Formula
C29H36N2O3S
SMILES
CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3=CC(=CC=C3)OC)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H36N2O3S/c1-30(35(32,33)29-14-7-4-8-15-29)23-27(26-12-9-13-28(22-26)34-2)18-21-31-19-16-25(17-20-31)24-10-5-3-6-11-24/h3-15,22,25,27H,16-21,23H2,1-2H3
InChIKey
PJJZULVPTBLADB-UHFFFAOYSA-N
Compound name
N-[2-(3-methoxyphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

492.24466 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.25194 219.6
[M+Na]+ 515.23388 220.2
[M-H]- 491.23738 229.5
[M+NH4]+ 510.27848 224.4
[M+K]+ 531.20782 214.9
[M+H-H2O]+ 475.24192 207.2
[M+HCOO]- 537.24286 230.6
[M+CH3COO]- 551.25851 241.7
[M+Na-2H]- 513.21933 218.5
[M]+ 492.24411 219.5
[M]- 492.24521 219.5
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

patents stripe