CID 5481860

[(2s)-2-(4-chlorophenyl)-4-spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-10-ylbutyl]methyl(phenylsulfonyl)amine

Structural Information

Molecular Formula
C29H33ClN2O2S2
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CSC3=CC=CC=C23)C4=CC=C(C=C4)Cl)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H33ClN2O2S2/c1-31(36(33,34)26-7-3-2-4-8-26)21-24(23-11-13-25(30)14-12-23)15-18-32-19-16-29(17-20-32)22-35-28-10-6-5-9-27(28)29/h2-14,24H,15-22H2,1H3/t24-/m1/s1
InChIKey
BMEKZXYRPKIIPQ-XMMPIXPASA-N
Compound name
N-[(2S)-2-(4-chlorophenyl)-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.1672 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.17448 225.6
[M+Na]+ 563.15642 229.7
[M-H]- 539.15992 235.4
[M+NH4]+ 558.20102 235.6
[M+K]+ 579.13036 222.7
[M+H-H2O]+ 523.16446 217.1
[M+HCOO]- 585.16540 226.9
[M+CH3COO]- 599.18105 231.3
[M+Na-2H]- 561.14187 225.6
[M]+ 540.16665 228.1
[M]- 540.16775 228.1
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.