PubChemLite - Chembl421168 (C30H34Cl2N2O2S2)

Structural Information

Molecular Formula

SMILES

CCN(C[C@@H](CCN1CCC2(CC1)CSC3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H34Cl2N2O2S2/c1-2-34(38(35,36)25-8-4-3-5-9-25)21-24(23-12-13-27(31)28(32)20-23)14-17-33-18-15-30(16-19-33)22-37-29-11-7-6-10-26(29)30/h3-13,20,24H,2,14-19,21-22H2,1H3/t24-/m1/s1

InChIKey

QRKZYCYHPYJAHM-XMMPIXPASA-N

Compound name

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

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]+	589.15114	233.7
[M+Na]+	611.13308	238.3
[M-H]-	587.13658	243.2
[M+NH4]+	606.17768	242.7
[M+K]+	627.10702	230.8
[M+H-H2O]+	571.14112	225.9
[M+HCOO]-	633.14206	230.0
[M+CH3COO]-	647.15771	238.7
[M+Na-2H]-	609.11853	232.3
[M]+	588.14331	238.4
[M]-	588.14441	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.15114

233.7

[M+Na]+

611.13308

238.3

[M-H]-

587.13658

243.2

[M+NH4]+

606.17768

242.7

[M+K]+

627.10702

230.8

[M+H-H2O]+

571.14112

225.9

[M+HCOO]-

633.14206

230.0

[M+CH3COO]-

647.15771

238.7

[M+Na-2H]-

609.11853

232.3

[M]+

588.14331

238.4

[M]-

588.14441

238.4

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

Chembl421168

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe