CID 85469632

Bay-784

Structural Information

Molecular Formula
C29H26ClF4N3O5S2
SMILES
C1CC1[C@H]2C3(CCS(=O)(=O)CC3)C4=C(N2S(=O)(=O)C5=CC=C(C=C5)F)C=CC(=C4)C(=O)NCC6=C(C=C(C=N6)C(F)(F)F)Cl
InChI
InChI=1S/C29H26ClF4N3O5S2/c30-23-14-19(29(32,33)34)15-35-24(23)16-36-27(38)18-3-8-25-22(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)/t26-/m0/s1
InChIKey
PZGSYNNVPNLHQG-SANMLTNESA-N
Compound name
(2S)-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

671.0939 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.10118 233.2
[M+Na]+ 694.08312 239.9
[M+NH4]+ 689.12772 237.3
[M+K]+ 710.05706 232.7
[M-H]- 670.08662 237.4
[M+Na-2H]- 692.06857 240.3
[M]+ 671.09335 237.0
[M]- 671.09445 237.0
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

patents stripe