CID 5481753

10-((3s)-3-(3,4-dichlorophenyl)-4-{methyl[(5-(2-pyridyl)(2-thienyl))sulfonyl]amino}butyl)spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1-one

Structural Information

Molecular Formula
C32H33Cl2N3O3S3
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=C(S5)C6=CC=CC=N6
InChI
InChI=1S/C32H33Cl2N3O3S3/c1-36(43(39,40)31-12-11-29(41-31)28-7-4-5-16-35-28)21-24(23-9-10-26(33)27(34)20-23)13-17-37-18-14-32(15-19-37)22-42(38)30-8-3-2-6-25(30)32/h2-12,16,20,24H,13-15,17-19,21-22H2,1H3/t24-,42?/m1/s1
InChIKey
KXNNXAOOPCKXRC-BYFGLHOFSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methyl-5-pyridin-2-ylthiophene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.10614 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.11342 248.9
[M+Na]+ 696.09536 255.6
[M-H]- 672.09886 260.5
[M+NH4]+ 691.13996 255.6
[M+K]+ 712.06930 248.7
[M+H-H2O]+ 656.10340 243.5
[M+HCOO]- 718.10434 242.0
[M+CH3COO]- 732.11999 253.2
[M+Na-2H]- 694.08081 247.2
[M]+ 673.10559 255.0
[M]- 673.10669 255.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.