PubChemLite - Chembl426866 (C22H25N5O5S)

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)OCCN)O

InChI

InChI=1S/C22H25N5O5S/c1-13(2)7-10-27-21-15(4-3-9-24-21)19(28)18(22(27)29)20-25-16-6-5-14(32-11-8-23)12-17(16)33(30,31)26-20/h3-6,9,12-13,28H,7-8,10-11,23H2,1-2H3,(H,25,26)

InChIKey

AGSAEKNMKLJJBT-UHFFFAOYSA-N

Compound name

3-[7-(2-aminoethoxy)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-4-hydroxy-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]+	472.16493	209.6
[M+Na]+	494.14687	218.7
[M-H]-	470.15037	209.9
[M+NH4]+	489.19147	214.8
[M+K]+	510.12081	211.5
[M+H-H2O]+	454.15491	199.7
[M+HCOO]-	516.15585	216.4
[M+CH3COO]-	530.17150	215.7
[M+Na-2H]-	492.13232	212.3
[M]+	471.15710	214.0
[M]-	471.15820	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16493

209.6

[M+Na]+

494.14687

218.7

[M-H]-

470.15037

209.9

[M+NH4]+

489.19147

214.8

[M+K]+

510.12081

211.5

[M+H-H2O]+

454.15491

199.7

[M+HCOO]-

516.15585

216.4

[M+CH3COO]-

530.17150

215.7

[M+Na-2H]-

492.13232

212.3

[M]+

471.15710

214.0

[M]-

471.15820

214.0

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

Chembl426866

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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