PubChemLite - Chembl83338 (C29H33ClN2O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H33ClN2O3S2/c1-31(37(34,35)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-36(33)28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-,36?/m1/s1

InChIKey

ITHOBZKJMFCARD-LHTANEHXSA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-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]+	557.16938	229.2
[M+Na]+	579.15132	233.8
[M-H]-	555.15482	239.2
[M+NH4]+	574.19592	238.6
[M+K]+	595.12526	227.0
[M+H-H2O]+	539.15936	220.9
[M+HCOO]-	601.16030	230.6
[M+CH3COO]-	615.17595	234.9
[M+Na-2H]-	577.13677	229.0
[M]+	556.16155	232.7
[M]-	556.16265	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.16938

229.2

[M+Na]+

579.15132

233.8

[M-H]-

555.15482

239.2

[M+NH4]+

574.19592

238.6

[M+K]+

595.12526

227.0

[M+H-H2O]+

539.15936

220.9

[M+HCOO]-

601.16030

230.6

[M+CH3COO]-

615.17595

234.9

[M+Na-2H]-

577.13677

229.0

[M]+

556.16155

232.7

[M]-

556.16265

232.7

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

Chembl83338

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe