CID 5481739

Chembl313305

Structural Information

Molecular Formula
C31H35Cl2N3O2S
SMILES
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)C(=O)N(C)C5=CC=CC=C5
InChI
InChI=1S/C31H35Cl2N3O2S/c1-34(30(37)35(2)25-8-4-3-5-9-25)21-24(23-12-13-27(32)28(33)20-23)14-17-36-18-15-31(16-19-36)22-39(38)29-11-7-6-10-26(29)31/h3-13,20,24H,14-19,21-22H2,1-2H3/t24-,39?/m1/s1
InChIKey
RNOFTLUOCWYLNW-OQMUSNMJSA-N
Compound name
1-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-1,3-dimethyl-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.1827 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.18998 236.7
[M+Na]+ 606.17192 240.2
[M-H]- 582.17542 247.8
[M+NH4]+ 601.21652 245.7
[M+K]+ 622.14586 234.0
[M+H-H2O]+ 566.17996 227.0
[M+HCOO]- 628.18090 238.9
[M+CH3COO]- 642.19655 242.0
[M+Na-2H]- 604.15737 231.9
[M]+ 583.18215 241.4
[M]- 583.18325 241.4
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.