CID 482217

Chembl90927

Structural Information

Molecular Formula
C29H36N2O2S
SMILES
CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H36N2O2S/c1-30(34(32,33)29-15-9-4-10-16-29)24-26(23-25-11-5-2-6-12-25)17-20-31-21-18-28(19-22-31)27-13-7-3-8-14-27/h2-16,26,28H,17-24H2,1H3
InChIKey
VHBRZABEWHYCMY-UHFFFAOYSA-N
Compound name
N-[2-benzyl-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

476.24976 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.25704 216.0
[M+Na]+ 499.23898 216.1
[M-H]- 475.24248 225.5
[M+NH4]+ 494.28358 221.3
[M+K]+ 515.21292 209.9
[M+H-H2O]+ 459.24702 203.6
[M+HCOO]- 521.24796 226.9
[M+CH3COO]- 535.26361 238.5
[M+Na-2H]- 497.22443 215.3
[M]+ 476.24921 214.1
[M]- 476.25031 214.1
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