PubChemLite - Chembl378174 (C20H20N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)O)O

InChI

InChI=1S/C20H20N4O5S/c1-11(2)7-9-24-19-13(4-3-8-21-19)17(26)16(20(24)27)18-22-14-6-5-12(25)10-15(14)30(28,29)23-18/h3-6,8,10-11,25-26H,7,9H2,1-2H3,(H,22,23)

InChIKey

JYAGCEZVPMLYGB-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-1,8-naphthyridin-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	429.12273	198.8
[M+Na]+	451.10467	209.4
[M-H]-	427.10817	198.8
[M+NH4]+	446.14927	205.8
[M+K]+	467.07861	202.0
[M+H-H2O]+	411.11271	189.6
[M+HCOO]-	473.11365	204.4
[M+CH3COO]-	487.12930	205.9
[M+Na-2H]-	449.09012	201.8
[M]+	428.11490	202.5
[M]-	428.11600	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.12273

198.8

[M+Na]+

451.10467

209.4

[M-H]-

427.10817

198.8

[M+NH4]+

446.14927

205.8

[M+K]+

467.07861

202.0

[M+H-H2O]+

411.11271

189.6

[M+HCOO]-

473.11365

204.4

[M+CH3COO]-

487.12930

205.9

[M+Na-2H]-

449.09012

201.8

[M]+

428.11490

202.5

[M]-

428.11600

202.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl378174

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe