CID 135541375

Chembl239977

Structural Information

Molecular Formula
C21H22N4O5S
SMILES
CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OC)O
InChI
InChI=1S/C21H22N4O5S/c1-12(2)8-10-25-20-14(5-4-9-22-20)18(26)17(21(25)27)19-23-15-7-6-13(30-3)11-16(15)31(28,29)24-19/h4-7,9,11-12,26H,8,10H2,1-3H3,(H,23,24)
InChIKey
WLGGQPLTGMHHHW-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-1,8-naphthyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

442.1311 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.13838 202.8
[M+Na]+ 465.12032 213.4
[M-H]- 441.12382 204.0
[M+NH4]+ 460.16492 209.9
[M+K]+ 481.09426 206.5
[M+H-H2O]+ 425.12836 193.0
[M+HCOO]- 487.12930 209.6
[M+CH3COO]- 501.14495 210.1
[M+Na-2H]- 463.10577 205.7
[M]+ 442.13055 208.5
[M]- 442.13165 208.5
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.