PubChemLite - Chembl309985 (C26H37ClN2O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCN(CC1)CC[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C26H37ClN2O2S/c1-26(2,3)23-14-17-29(18-15-23)16-13-22(21-9-8-10-24(27)19-21)20-28(4)32(30,31)25-11-6-5-7-12-25/h5-12,19,22-23H,13-18,20H2,1-4H3/t22-/m1/s1

InChIKey

FIDIUXOFRTVBPX-JOCHJYFZSA-N

Compound name

N-[(2S)-4-(4-tert-butylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-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]+	477.23372	214.7
[M+Na]+	499.21566	216.8
[M-H]-	475.21916	222.3
[M+NH4]+	494.26026	222.3
[M+K]+	515.18960	211.0
[M+H-H2O]+	459.22370	205.0
[M+HCOO]-	521.22464	219.4
[M+CH3COO]-	535.24029	238.2
[M+Na-2H]-	497.20111	213.2
[M]+	476.22589	217.1
[M]-	476.22699	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.23372

214.7

[M+Na]+

499.21566

216.8

[M-H]-

475.21916

222.3

[M+NH4]+

494.26026

222.3

[M+K]+

515.18960

211.0

[M+H-H2O]+

459.22370

205.0

[M+HCOO]-

521.22464

219.4

[M+CH3COO]-

535.24029

238.2

[M+Na-2H]-

497.20111

213.2

[M]+

476.22589

217.1

[M]-

476.22699

217.1

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

Chembl309985

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe