CID 478512

Chembl314077

Structural Information

Molecular Formula
C27H32Cl2N4O3S2
SMILES
CN1C=C(N=C1)S(=O)(=O)N(C)C[C@@H](CCN2CCC3(CC2)CS(=O)C4=CC=CC=C34)C5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C27H32Cl2N4O3S2/c1-31-17-26(30-19-31)38(35,36)32(2)16-21(20-7-8-23(28)24(29)15-20)9-12-33-13-10-27(11-14-33)18-37(34)25-6-4-3-5-22(25)27/h3-8,15,17,19,21H,9-14,16,18H2,1-2H3/t21-,37?/m1/s1
InChIKey
WQOMNVLBWYNNQA-XFAQZLOPSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,1-dimethylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.1293 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.13658 234.9
[M+Na]+ 617.11852 242.1
[M-H]- 593.12202 244.1
[M+NH4]+ 612.16312 243.5
[M+K]+ 633.09246 236.0
[M+H-H2O]+ 577.12656 228.2
[M+HCOO]- 639.12750 230.8
[M+CH3COO]- 653.14315 240.6
[M+Na-2H]- 615.10397 231.1
[M]+ 594.12875 241.9
[M]- 594.12985 241.9
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.