CID 135955739

Schembl13712299

Structural Information

Molecular Formula
C28H25FN4O6S2
SMILES
C1C[C@@H]2[C@H](C1)N(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C5=CC=CC=C5)CC6=CC=C(C=C6)F
InChI
InChI=1S/C28H25FN4O6S2/c29-18-11-9-17(10-12-18)16-33-23-8-4-7-21(23)26(34)25(28(33)35)27-30-22-14-13-19(15-24(22)41(38,39)32-27)31-40(36,37)20-5-2-1-3-6-20/h1-3,5-6,9-15,21,23,31,34H,4,7-8,16H2,(H,30,32)/t21-,23+/m1/s1
InChIKey
XRZGNDNLXFNIFH-GGAORHGYSA-N
Compound name
N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

596.11993 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.12721 231.5
[M+Na]+ 619.10915 238.7
[M-H]- 595.11265 236.9
[M+NH4]+ 614.15375 234.3
[M+K]+ 635.08309 230.7
[M+H-H2O]+ 579.11719 222.2
[M+HCOO]- 641.11813 232.1
[M+CH3COO]- 655.13378 235.5
[M+Na-2H]- 617.09460 234.3
[M]+ 596.11938 231.6
[M]- 596.12048 231.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe