PubChemLite - Schembl1522808 (C23H18N4O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=CC=C1)N2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O

InChI

InChI=1S/C23H18N4O4S/c1-14(15-8-3-2-4-9-15)27-22-16(10-7-13-24-22)20(28)19(23(27)29)21-25-17-11-5-6-12-18(17)32(30,31)26-21/h2-14,28H,1H3,(H,25,26)/t14-/m0/s1

InChIKey

JZDSEYOZWRSBIB-AWEZNQCLSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(1S)-1-phenylethyl]-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]+	447.11218	204.4
[M+Na]+	469.09412	215.0
[M-H]-	445.09762	208.5
[M+NH4]+	464.13872	210.4
[M+K]+	485.06806	206.5
[M+H-H2O]+	429.10216	192.9
[M+HCOO]-	491.10310	211.7
[M+CH3COO]-	505.11875	211.5
[M+Na-2H]-	467.07957	209.0
[M]+	446.10435	206.1
[M]-	446.10545	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.11218

204.4

[M+Na]+

469.09412

215.0

[M-H]-

445.09762

208.5

[M+NH4]+

464.13872

210.4

[M+K]+

485.06806

206.5

[M+H-H2O]+

429.10216

192.9

[M+HCOO]-

491.10310

211.7

[M+CH3COO]-

505.11875

211.5

[M+Na-2H]-

467.07957

209.0

[M]+

446.10435

206.1

[M]-

446.10545

206.1

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

Schembl1522808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe