CID 5481751

Chembl315084

Structural Information

Molecular Formula
C32H33Cl2N3O3S2
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CC=CC6=C5N=CC=C6
InChI
InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)30-10-4-6-23-7-5-16-35-31(23)30)21-25(24-11-12-27(33)28(34)20-24)13-17-37-18-14-32(15-19-37)22-41(38)29-9-3-2-8-26(29)32/h2-12,16,20,25H,13-15,17-19,21-22H2,1H3/t25-,41?/m1/s1
InChIKey
SHRJWZUAWVEGAF-GXIPDCQLSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylquinoline-8-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.13403 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.