PubChemLite - Chembl314551 (C32H33Cl2N3O3S2)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CC6=CC=CC=C6N=C5

InChI

InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)26-18-24-6-2-4-8-30(24)35-20-26)21-25(23-10-11-28(33)29(34)19-23)12-15-37-16-13-32(14-17-37)22-41(38)31-9-5-3-7-27(31)32/h2-11,18-20,25H,12-17,21-22H2,1H3/t25-,41?/m1/s1

InChIKey

GHKWAWUDHGXUPP-GXIPDCQLSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylquinoline-3-sulfonamide

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]+	642.14131	241.5
[M+Na]+	664.12325	247.4
[M-H]-	640.12675	250.6
[M+NH4]+	659.16785	247.8
[M+K]+	680.09719	240.5
[M+H-H2O]+	624.13129	232.8
[M+HCOO]-	686.13223	235.9
[M+CH3COO]-	700.14788	245.7
[M+Na-2H]-	662.10870	241.9
[M]+	641.13348	247.5
[M]-	641.13458	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.14131

241.5

[M+Na]+

664.12325

247.4

[M-H]-

640.12675

250.6

[M+NH4]+

659.16785

247.8

[M+K]+

680.09719

240.5

[M+H-H2O]+

624.13129

232.8

[M+HCOO]-

686.13223

235.9

[M+CH3COO]-

700.14788

245.7

[M+Na-2H]-

662.10870

241.9

[M]+

641.13348

247.5

[M]-

641.13458

247.5

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

Chembl314551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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