PubChemLite - Chembl238431 (C20H21N7O6S2)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(N=CC=C4)N(C3=O)NC5CCC5)O

InChI

InChI=1S/C20H21N7O6S2/c1-21-35(32,33)25-12-7-8-14-15(10-12)34(30,31)26-18(23-14)16-17(28)13-6-3-9-22-19(13)27(20(16)29)24-11-4-2-5-11/h3,6-11,21,24-25,28H,2,4-5H2,1H3,(H,23,26)

InChIKey

GUNDGNODWGMCCZ-UHFFFAOYSA-N

Compound name

1-(cyclobutylamino)-4-hydroxy-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-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]+	520.10678	211.7
[M+Na]+	542.08872	215.2
[M-H]-	518.09222	212.4
[M+NH4]+	537.13332	207.1
[M+K]+	558.06266	212.1
[M+H-H2O]+	502.09676	195.2
[M+HCOO]-	564.09770	213.9
[M+CH3COO]-	578.11335	244.7
[M+Na-2H]-	540.07417	219.7
[M]+	519.09895	220.4
[M]-	519.10005	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.10678

211.7

[M+Na]+

542.08872

215.2

[M-H]-

518.09222

212.4

[M+NH4]+

537.13332

207.1

[M+K]+

558.06266

212.1

[M+H-H2O]+

502.09676

195.2

[M+HCOO]-

564.09770

213.9

[M+CH3COO]-

578.11335

244.7

[M+Na-2H]-

540.07417

219.7

[M]+

519.09895

220.4

[M]-

519.10005

220.4

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

Chembl238431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe