CID 5481737

Chembl314124

Structural Information

Molecular Formula
C30H32Cl2N2O3S
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)C(=O)OC5=CC=CC=C5
InChI
InChI=1S/C30H32Cl2N2O3S/c1-33(29(35)37-24-7-3-2-4-8-24)20-23(22-11-12-26(31)27(32)19-22)13-16-34-17-14-30(15-18-34)21-38(36)28-10-6-5-9-25(28)30/h2-12,19,23H,13-18,20-21H2,1H3/t23-,38?/m1/s1
InChIKey
CSYLEHSOUHZAFC-KYCCWORLSA-N
Compound name
phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.15106 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.15834 233.0
[M+Na]+ 593.14028 237.6
[M-H]- 569.14378 243.2
[M+NH4]+ 588.18488 242.2
[M+K]+ 609.11422 230.9
[M+H-H2O]+ 553.14832 223.6
[M+HCOO]- 615.14926 234.4
[M+CH3COO]- 629.16491 238.6
[M+Na-2H]- 591.12573 228.6
[M]+ 570.15051 238.0
[M]- 570.15161 238.0
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.