CID 5482455

11-{(3s)-3-(3-chlorophenyl)-4-[methyl(phenylsulfonyl)amino]butyl}-1-methylspiro[3h-benzo[c]1,2-thiazaperhydroine-4,4'-piperidine]-2,2-dione

Structural Information

Molecular Formula
C30H36ClN3O4S2
SMILES
CN1C2=CC=CC=C2C3(CCN(CC3)CC[C@H](CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC(=CC=C5)Cl)CS1(=O)=O
InChI
InChI=1S/C30H36ClN3O4S2/c1-32(40(37,38)27-11-4-3-5-12-27)22-25(24-9-8-10-26(31)21-24)15-18-34-19-16-30(17-20-34)23-39(35,36)33(2)29-14-7-6-13-28(29)30/h3-14,21,25H,15-20,22-23H2,1-2H3/t25-/m1/s1
InChIKey
VELZPHYAMHACQB-RUZDIDTESA-N
Compound name
N-[(2S)-2-(3-chlorophenyl)-4-(1-methyl-2,2-dioxospiro[3H-2lambda6,1-benzothiazine-4,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.1836 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.19088 231.8
[M+Na]+ 624.17282 235.8
[M-H]- 600.17632 239.3
[M+NH4]+ 619.21742 237.6
[M+K]+ 640.14676 229.8
[M+H-H2O]+ 584.18086 221.4
[M+HCOO]- 646.18180 229.6
[M+CH3COO]- 660.19745 235.9
[M+Na-2H]- 622.15827 235.6
[M]+ 601.18305 234.9
[M]- 601.18415 234.9
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.