CID 136173212

N-[3-[(3r)-7-[(4-fluorophenyl)methyl]-10-hydroxy-8-oxo-6,7-diazatricyclo[4.4.0.01,3]dec-9-en-9-yl]-1,1-dioxo-4h-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

Molecular Formula
C23H22FN5O6S2
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C45C[C@H]4CCN5N(C3=O)CC6=CC=C(C=C6)F)O
InChI
InChI=1S/C23H22FN5O6S2/c1-36(32,33)26-16-6-7-17-18(10-16)37(34,35)27-21(25-17)19-20(30)23-11-14(23)8-9-29(23)28(22(19)31)12-13-2-4-15(24)5-3-13/h2-7,10,14,26,30H,8-9,11-12H2,1H3,(H,25,27)/t14-,23?/m1/s1
InChIKey
FWHRUIFFZJCZQD-PDNQZYNLSA-N
Compound name
N-[3-[(3R)-7-[(4-fluorophenyl)methyl]-10-hydroxy-8-oxo-6,7-diazatricyclo[4.4.0.01,3]dec-9-en-9-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.09955 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.10683 220.0
[M+Na]+ 570.08877 230.0
[M-H]- 546.09227 222.4
[M+NH4]+ 565.13337 222.1
[M+K]+ 586.06271 222.3
[M+H-H2O]+ 530.09681 214.3
[M+HCOO]- 592.09775 219.3
[M+CH3COO]- 606.11340 224.4
[M+Na-2H]- 568.07422 224.5
[M]+ 547.09900 225.6
[M]- 547.10010 225.6
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

No patent data available for this compound.