CID 135410999

Chembl238644

Structural Information

Molecular Formula
C23H26N6O6S2
SMILES
CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)N5CCC5)O
InChI
InChI=1S/C23H26N6O6S2/c1-14(2)8-12-29-22-16(5-3-9-24-22)20(30)19(23(29)31)21-25-17-7-6-15(13-18(17)36(32,33)27-21)26-37(34,35)28-10-4-11-28/h3,5-7,9,13-14,26,30H,4,8,10-12H2,1-2H3,(H,25,27)
InChIKey
GAKBUTSVONJIOS-UHFFFAOYSA-N
Compound name
N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

546.1355 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.14278 222.5
[M+Na]+ 569.12472 226.4
[M-H]- 545.12822 222.0
[M+NH4]+ 564.16932 216.4
[M+K]+ 585.09866 222.9
[M+H-H2O]+ 529.13276 206.4
[M+HCOO]- 591.13370 220.0
[M+CH3COO]- 605.14935 245.5
[M+Na-2H]- 567.11017 226.0
[M]+ 546.13495 233.2
[M]- 546.13605 233.2
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

No patent data available for this compound.