CID 5481865

(2-(2h-benzo[d]1,3-dioxolan-5-yl)(2s)-4-spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-10-ylbutyl)methyl(phenylsulfonyl)amine

Structural Information

Molecular Formula
C30H34N2O4S2
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CSC3=CC=CC=C23)C4=CC5=C(C=C4)OCO5)S(=O)(=O)C6=CC=CC=C6
InChI
InChI=1S/C30H34N2O4S2/c1-31(38(33,34)25-7-3-2-4-8-25)20-24(23-11-12-27-28(19-23)36-22-35-27)13-16-32-17-14-30(15-18-32)21-37-29-10-6-5-9-26(29)30/h2-12,19,24H,13-18,20-22H2,1H3/t24-/m1/s1
InChIKey
SBDAKICIKXCHQX-XMMPIXPASA-N
Compound name
N-[(2S)-2-(1,3-benzodioxol-5-yl)-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

550.196 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.20328 224.8
[M+Na]+ 573.18522 228.7
[M-H]- 549.18872 236.9
[M+NH4]+ 568.22982 233.8
[M+K]+ 589.15916 226.9
[M+H-H2O]+ 533.19326 218.8
[M+HCOO]- 595.19420 229.1
[M+CH3COO]- 609.20985 231.2
[M+Na-2H]- 571.17067 225.5
[M]+ 550.19545 227.9
[M]- 550.19655 227.9
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.