CID 135976545

Schembl49199

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=CC(=C(C=C6)F)F)O
InChI
InChI=1S/C25H24F2N4O6S2/c1-38(34,35)29-15-5-7-18-19(10-15)39(36,37)30-24(28-18)21-23(32)20-13-3-4-14(9-13)22(20)31(25(21)33)11-12-2-6-16(26)17(27)8-12/h2,5-8,10,13-14,20,22,29,32H,3-4,9,11H2,1H3,(H,28,30)/t13-,14+,20-,22+/m1/s1
InChIKey
POXSEBOSMJMBJD-NUGMEJGNSA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-[(3,4-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

14
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

patents stripe