PubChemLite - Chembl314486 (C28H30Cl2N2O2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12CSC3=CC=CC=C23)CC[C@H](CNS(=O)(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C28H30Cl2N2O2S2/c29-25-11-10-21(18-26(25)30)22(19-31-36(33,34)23-6-2-1-3-7-23)12-15-32-16-13-28(14-17-32)20-35-27-9-5-4-8-24(27)28/h1-11,18,22,31H,12-17,19-20H2/t22-/m1/s1

InChIKey

SOMRQTQRGWZJIT-JOCHJYFZSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutyl]benzenesulfonamide

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]+	561.11983	225.5
[M+Na]+	583.10177	231.1
[M-H]-	559.10527	234.0
[M+NH4]+	578.14637	235.1
[M+K]+	599.07571	222.6
[M+H-H2O]+	543.10981	218.3
[M+HCOO]-	605.11075	222.1
[M+CH3COO]-	619.12640	230.9
[M+Na-2H]-	581.08722	225.5
[M]+	560.11200	228.4
[M]-	560.11310	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.11983

225.5

[M+Na]+

583.10177

231.1

[M-H]-

559.10527

234.0

[M+NH4]+

578.14637

235.1

[M+K]+

599.07571

222.6

[M+H-H2O]+

543.10981

218.3

[M+HCOO]-

605.11075

222.1

[M+CH3COO]-

619.12640

230.9

[M+Na-2H]-

581.08722

225.5

[M]+

560.11200

228.4

[M]-

560.11310

228.4

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

Chembl314486

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe