PubChemLite - Chembl84374 (C30H35ClN2O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CCC3=CC=CC=C32)CC1)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H35ClN2O2S/c1-32(36(34,35)28-11-3-2-4-12-28)23-26(25-9-7-10-27(31)22-25)15-19-33-20-17-30(18-21-33)16-14-24-8-5-6-13-29(24)30/h2-13,22,26H,14-21,23H2,1H3/t26-/m1/s1

InChIKey

SBUYTYYLJBFBPS-AREMUKBSSA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.21803	227.1
[M+Na]+	545.19997	230.4
[M-H]-	521.20347	237.3
[M+NH4]+	540.24457	237.2
[M+K]+	561.17391	223.4
[M+H-H2O]+	505.20801	216.8
[M+HCOO]-	567.20895	232.4
[M+CH3COO]-	581.22460	232.9
[M+Na-2H]-	543.18542	225.9
[M]+	522.21020	228.3
[M]-	522.21130	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.21803

227.1

[M+Na]+

545.19997

230.4

[M-H]-

521.20347

237.3

[M+NH4]+

540.24457

237.2

[M+K]+

561.17391

223.4

[M+H-H2O]+

505.20801

216.8

[M+HCOO]-

567.20895

232.4

[M+CH3COO]-

581.22460

232.9

[M+Na-2H]-

543.18542

225.9

[M]+

522.21020

228.3

[M]-

522.21130

228.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl84374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe