CID 135955794

Schembl13712317

Structural Information

Molecular Formula
C29H27FN4O6S2
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)CC5=CC=CC=C5)CC6=CC=C(C=C6)F
InChI
InChI=1S/C29H27FN4O6S2/c30-20-11-9-18(10-12-20)16-34-24-8-4-7-22(24)27(35)26(29(34)36)28-31-23-14-13-21(15-25(23)42(39,40)33-28)32-41(37,38)17-19-5-2-1-3-6-19/h1-3,5-6,9-15,22,24,32,35H,4,7-8,16-17H2,(H,31,33)/t22-,24+/m1/s1
InChIKey
VWGWFKKNROTSHO-VWNXMTODSA-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]-1-phenylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

610.1356 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.14288 234.9
[M+Na]+ 633.12482 241.5
[M-H]- 609.12832 240.0
[M+NH4]+ 628.16942 237.1
[M+K]+ 649.09876 233.4
[M+H-H2O]+ 593.13286 225.4
[M+HCOO]- 655.13380 235.1
[M+CH3COO]- 669.14945 238.4
[M+Na-2H]- 631.11027 237.4
[M]+ 610.13505 235.2
[M]- 610.13615 235.2
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