CID 135976546

Chembl1076327

Structural Information

Molecular Formula
C25H24F2N4O6S2
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4N(C3=O)CC6=C(C(=CC=C6)F)F)O
InChI
InChI=1S/C25H24F2N4O6S2/c1-38(34,35)29-15-7-8-17-18(10-15)39(36,37)30-24(28-17)20-23(32)19-12-5-6-13(9-12)22(19)31(25(20)33)11-14-3-2-4-16(26)21(14)27/h2-4,7-8,10,12-13,19,22,29,32H,5-6,9,11H2,1H3,(H,28,30)/t12-,13+,19-,22+/m1/s1
InChIKey
KQWSBCPJAUWKHF-ZANUSACKSA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-[(2,3-difluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.11053 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.11781 225.7
[M+Na]+ 601.09975 234.6
[M-H]- 577.10325 227.3
[M+NH4]+ 596.14435 233.7
[M+K]+ 617.07369 227.8
[M+H-H2O]+ 561.10779 220.1
[M+HCOO]- 623.10873 223.8
[M+CH3COO]- 637.12438 230.5
[M+Na-2H]- 599.08520 226.7
[M]+ 578.10998 228.7
[M]- 578.11108 228.7
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.