PubChemLite - Chembl79566 (C30H35ClN2O3S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CC(C3=CC=CC=C23)O)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H35ClN2O3S/c1-32(37(35,36)26-10-3-2-4-11-26)22-24(23-8-7-9-25(31)20-23)14-17-33-18-15-30(16-19-33)21-29(34)27-12-5-6-13-28(27)30/h2-13,20,24,29,34H,14-19,21-22H2,1H3/t24-,29?/m1/s1

InChIKey

SMDKOMCVXGUBNW-OEXUWWALSA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)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]+	539.21298	228.3
[M+Na]+	561.19492	231.8
[M-H]-	537.19842	237.6
[M+NH4]+	556.23952	237.3
[M+K]+	577.16886	225.0
[M+H-H2O]+	521.20296	218.9
[M+HCOO]-	583.20390	232.4
[M+CH3COO]-	597.21955	233.8
[M+Na-2H]-	559.18037	227.1
[M]+	538.20515	229.9
[M]-	538.20625	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21298

228.3

[M+Na]+

561.19492

231.8

[M-H]-

537.19842

237.6

[M+NH4]+

556.23952

237.3

[M+K]+

577.16886

225.0

[M+H-H2O]+

521.20296

218.9

[M+HCOO]-

583.20390

232.4

[M+CH3COO]-

597.21955

233.8

[M+Na-2H]-

559.18037

227.1

[M]+

538.20515

229.9

[M]-

538.20625

229.9

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

Chembl79566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe