CID 5481750

Chembl89167

Structural Information

Molecular Formula
C28H31Cl2N3O3S2
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CN=CC=C5
InChI
InChI=1S/C28H31Cl2N3O3S2/c1-32(38(35,36)23-5-4-13-31-18-23)19-22(21-8-9-25(29)26(30)17-21)10-14-33-15-11-28(12-16-33)20-37(34)27-7-3-2-6-24(27)28/h2-9,13,17-18,22H,10-12,14-16,19-20H2,1H3/t22-,37?/m1/s1
InChIKey
SZOUSEZBVHLILP-SHGGLHHZSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpyridine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

591.1184 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.12568 231.0
[M+Na]+ 614.10762 236.9
[M-H]- 590.11112 240.0
[M+NH4]+ 609.15222 238.6
[M+K]+ 630.08156 230.1
[M+H-H2O]+ 574.11566 223.0
[M+HCOO]- 636.11660 226.9
[M+CH3COO]- 650.13225 236.2
[M+Na-2H]- 612.09307 230.5
[M]+ 591.11785 236.4
[M]- 591.11895 236.4
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.