CID 135976547

Chembl1076328

Structural Information

Molecular Formula
C25H24ClFN4O6S2
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=C(C=C6)F)Cl)O
InChI
InChI=1S/C25H24ClFN4O6S2/c1-38(34,35)29-16-6-7-18-19(10-16)39(36,37)30-24(28-18)21-23(32)20-12-2-3-13(8-12)22(20)31(25(21)33)11-14-4-5-15(27)9-17(14)26/h4-7,9-10,12-13,20,22,29,32H,2-3,8,11H2,1H3,(H,28,30)/t12-,13+,20-,22+/m1/s1
InChIKey
NZPFIGPGHRMQAS-CQJTUVQWSA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-[(2-chloro-4-fluorophenyl)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

3
Patents

594.081 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.08828 228.6
[M+Na]+ 617.07022 238.0
[M-H]- 593.07372 231.8
[M+NH4]+ 612.11482 237.1
[M+K]+ 633.04416 231.3
[M+H-H2O]+ 577.07826 224.7
[M+HCOO]- 639.07920 223.6
[M+CH3COO]- 653.09485 233.7
[M+Na-2H]- 615.05567 229.8
[M]+ 594.08045 234.6
[M]- 594.08155 234.6
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.