PubChemLite - Chembl211710 (C22H16N4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=C(C=C5)O)O

InChI

InChI=1S/C22H16N4O5S/c27-14-8-9-17-16(11-14)24-20(25-32(17,30)31)18-19(28)15-7-4-10-23-21(15)26(22(18)29)12-13-5-2-1-3-6-13/h1-11,27-28H,12H2,(H,24,25)

InChIKey

DICKVVHGRXCLGO-UHFFFAOYSA-N

Compound name

1-benzyl-4-hydroxy-3-(6-hydroxy-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]+	449.09142	204.3
[M+Na]+	471.07336	215.7
[M-H]-	447.07686	207.6
[M+NH4]+	466.11796	209.8
[M+K]+	487.04730	207.0
[M+H-H2O]+	431.08140	193.2
[M+HCOO]-	493.08234	211.5
[M+CH3COO]-	507.09799	211.4
[M+Na-2H]-	469.05881	209.6
[M]+	448.08359	206.4
[M]-	448.08469	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.09142

204.3

[M+Na]+

471.07336

215.7

[M-H]-

447.07686

207.6

[M+NH4]+

466.11796

209.8

[M+K]+

487.04730

207.0

[M+H-H2O]+

431.08140

193.2

[M+HCOO]-

493.08234

211.5

[M+CH3COO]-

507.09799

211.4

[M+Na-2H]-

469.05881

209.6

[M]+

448.08359

206.4

[M]-

448.08469

206.4

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

Chembl211710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe