PubChemLite - Chembl393933 (C19H19N7O6S2)

Structural Information

Molecular Formula

SMILES

C1CC(C1)NN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)N)O

InChI

InChI=1S/C19H19N7O6S2/c20-34(31,32)24-11-6-7-13-14(9-11)33(29,30)25-17(22-13)15-16(27)12-5-2-8-21-18(12)26(19(15)28)23-10-3-1-4-10/h2,5-10,23-24,27H,1,3-4H2,(H,22,25)(H2,20,31,32)

InChIKey

OKSFCYCJEORCOJ-UHFFFAOYSA-N

Compound name

3-[1-(cyclobutylamino)-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1lambda6,2,4-benzothiadiazine

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]+	506.09111	208.9
[M+Na]+	528.07305	212.8
[M-H]-	504.07655	209.3
[M+NH4]+	523.11765	204.6
[M+K]+	544.04699	209.6
[M+H-H2O]+	488.08109	192.6
[M+HCOO]-	550.08203	210.8
[M+CH3COO]-	564.09768	212.0
[M+Na-2H]-	526.05850	216.3
[M]+	505.08328	216.5
[M]-	505.08438	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.09111

208.9

[M+Na]+

528.07305

212.8

[M-H]-

504.07655

209.3

[M+NH4]+

523.11765

204.6

[M+K]+

544.04699

209.6

[M+H-H2O]+

488.08109

192.6

[M+HCOO]-

550.08203

210.8

[M+CH3COO]-

564.09768

212.0

[M+Na-2H]-

526.05850

216.3

[M]+

505.08328

216.5

[M]-

505.08438

216.5

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

Chembl393933

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe