PubChemLite - Chembl208740 (C20H22N6O6S2)

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)NS(=O)(=O)N)O

InChI

InChI=1S/C20H22N6O6S2/c1-11(2)7-9-26-19-13(4-3-8-22-19)17(27)16(20(26)28)18-23-14-6-5-12(24-34(21,31)32)10-15(14)33(29,30)25-18/h3-6,8,10-11,24,27H,7,9H2,1-2H3,(H,23,25)(H2,21,31,32)

InChIKey

SKCSOGGZVODZAP-UHFFFAOYSA-N

Compound name

3-[4-hydroxy-1-(3-methylbutyl)-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]+	507.11150	209.7
[M+Na]+	529.09344	218.0
[M-H]-	505.09694	209.2
[M+NH4]+	524.13804	213.0
[M+K]+	545.06738	210.5
[M+H-H2O]+	489.10148	202.2
[M+HCOO]-	551.10242	211.9
[M+CH3COO]-	565.11807	239.7
[M+Na-2H]-	527.07889	216.9
[M]+	506.10367	213.3
[M]-	506.10477	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.11150

209.7

[M+Na]+

529.09344

218.0

[M-H]-

505.09694

209.2

[M+NH4]+

524.13804

213.0

[M+K]+

545.06738

210.5

[M+H-H2O]+

489.10148

202.2

[M+HCOO]-

551.10242

211.9

[M+CH3COO]-

565.11807

239.7

[M+Na-2H]-

527.07889

216.9

[M]+

506.10367

213.3

[M]-

506.10477

213.3

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

Chembl208740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe