PubChemLite - Chembl83107 (C29H33ClN2O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H33ClN2O4S2/c1-31(38(35,36)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)22-37(33,34)28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1

InChIKey

NTXTWVRSZIGFAM-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(1,1-dioxospiro[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]+	573.16432	231.3
[M+Na]+	595.14626	236.6
[M-H]-	571.14976	241.4
[M+NH4]+	590.19086	241.7
[M+K]+	611.12020	230.6
[M+H-H2O]+	555.15430	223.3
[M+HCOO]-	617.15524	233.1
[M+CH3COO]-	631.17089	237.2
[M+Na-2H]-	593.13171	233.4
[M]+	572.15649	236.0
[M]-	572.15759	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.16432

231.3

[M+Na]+

595.14626

236.6

[M-H]-

571.14976

241.4

[M+NH4]+

590.19086

241.7

[M+K]+

611.12020

230.6

[M+H-H2O]+

555.15430

223.3

[M+HCOO]-

617.15524

233.1

[M+CH3COO]-

631.17089

237.2

[M+Na-2H]-

593.13171

233.4

[M]+

572.15649

236.0

[M]-

572.15759

236.0

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

Chembl83107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe