CID 135410996

Chembl211130

Structural Information

Molecular Formula
C27H27N7O8S2
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)NCC5=CC(=CC=C5)[N+](=O)[O-])O
InChI
InChI=1S/C27H27N7O8S2/c1-16(2)10-12-33-26-20(7-4-11-28-26)24(35)23(27(33)36)25-30-21-9-8-18(14-22(21)43(39,40)32-25)31-44(41,42)29-15-17-5-3-6-19(13-17)34(37)38/h3-9,11,13-14,16,29,31,35H,10,12,15H2,1-2H3,(H,30,32)
InChIKey
ZHKUVYIFTHUGBB-UHFFFAOYSA-N
Compound name
4-hydroxy-1-(3-methylbutyl)-3-[7-[(3-nitrophenyl)methylsulfamoylamino]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.1362 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.14348 231.0
[M+Na]+ 664.12542 233.2
[M-H]- 640.12892 233.0
[M+NH4]+ 659.17002 226.7
[M+K]+ 680.09936 222.4
[M+H-H2O]+ 624.13346 224.8
[M+HCOO]- 686.13440 233.2
[M+CH3COO]- 700.15005 257.2
[M+Na-2H]- 662.11087 244.4
[M]+ 641.13565 232.0
[M]- 641.13675 232.0
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

No patent data available for this compound.