CID 135430710

Chembl213509

Structural Information

Molecular Formula
C20H21N5O4S
SMILES
CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)N)O
InChI
InChI=1S/C20H21N5O4S/c1-11(2)7-9-25-19-13(4-3-8-22-19)17(26)16(20(25)27)18-23-14-6-5-12(21)10-15(14)30(28,29)24-18/h3-6,8,10-11,26H,7,9,21H2,1-2H3,(H,23,24)
InChIKey
LIAIDMKEYMNFLH-UHFFFAOYSA-N
Compound name
3-(7-amino-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

427.13144 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.13872 199.6
[M+Na]+ 450.12066 210.2
[M-H]- 426.12416 200.4
[M+NH4]+ 445.16526 206.9
[M+K]+ 466.09460 202.4
[M+H-H2O]+ 410.12870 190.2
[M+HCOO]- 472.12964 206.9
[M+CH3COO]- 486.14529 206.8
[M+Na-2H]- 448.10611 202.7
[M]+ 427.13089 202.1
[M]- 427.13199 202.1
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.