PubChemLite - Chembl83818 (C29H33ClN2O3S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CC3=CC=CC=C3O2)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H33ClN2O3S/c1-31(36(33,34)27-11-3-2-4-12-27)22-25(23-9-7-10-26(30)20-23)14-17-32-18-15-29(16-19-32)21-24-8-5-6-13-28(24)35-29/h2-13,20,25H,14-19,21-22H2,1H3/t25-/m1/s1

InChIKey

YFTCALDDQYKURH-RUZDIDTESA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-spiro[3H-1-benzofuran-2,4'-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]+	525.19734	225.5
[M+Na]+	547.17928	229.3
[M-H]-	523.18278	236.7
[M+NH4]+	542.22388	234.2
[M+K]+	563.15322	224.4
[M+H-H2O]+	507.18732	215.6
[M+HCOO]-	569.18826	230.6
[M+CH3COO]-	583.20391	231.8
[M+Na-2H]-	545.16473	225.5
[M]+	524.18951	228.3
[M]-	524.19061	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.19734

225.5

[M+Na]+

547.17928

229.3

[M-H]-

523.18278

236.7

[M+NH4]+

542.22388

234.2

[M+K]+

563.15322

224.4

[M+H-H2O]+

507.18732

215.6

[M+HCOO]-

569.18826

230.6

[M+CH3COO]-

583.20391

231.8

[M+Na-2H]-

545.16473

225.5

[M]+

524.18951

228.3

[M]-

524.19061

228.3

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

Chembl83818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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