CID 479883

Chembl88197

Structural Information

Molecular Formula
C29H36N2O2S
SMILES
CC1=CC(=CC=C1)C(CCN2CCC(CC2)C3=CC=CC=C3)CN(C)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H36N2O2S/c1-24-10-9-13-27(22-24)28(23-30(2)34(32,33)29-14-7-4-8-15-29)18-21-31-19-16-26(17-20-31)25-11-5-3-6-12-25/h3-15,22,26,28H,16-21,23H2,1-2H3
InChIKey
SYVROGQLFFWKJO-UHFFFAOYSA-N
Compound name
N-methyl-N-[2-(3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

476.24976 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.25704 216.4
[M+Na]+ 499.23898 217.4
[M-H]- 475.24248 226.4
[M+NH4]+ 494.28358 222.0
[M+K]+ 515.21292 211.3
[M+H-H2O]+ 459.24702 204.3
[M+HCOO]- 521.24796 227.3
[M+CH3COO]- 535.26361 239.7
[M+Na-2H]- 497.22443 215.1
[M]+ 476.24921 215.1
[M]- 476.25031 215.1
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