PubChemLite - Chembl239524 (C23H18N4O5S)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC=C1)S(=O)(=O)N=C(N2)C3=C(C4=C(N=CC=C4)N(C3=O)CC5=CC=CC=C5)O

InChI

InChI=1S/C23H18N4O5S/c1-32-16-10-5-11-17-19(16)25-21(26-33(17,30)31)18-20(28)15-9-6-12-24-22(15)27(23(18)29)13-14-7-3-2-4-8-14/h2-12,28H,13H2,1H3,(H,25,26)

InChIKey

IMGKGCLIXCCEBR-UHFFFAOYSA-N

Compound name

1-benzyl-4-hydroxy-3-(5-methoxy-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]+	463.10708	208.7
[M+Na]+	485.08902	220.0
[M-H]-	461.09252	213.1
[M+NH4]+	480.13362	214.3
[M+K]+	501.06296	211.8
[M+H-H2O]+	445.09706	196.9
[M+HCOO]-	507.09800	217.0
[M+CH3COO]-	521.11365	215.9
[M+Na-2H]-	483.07447	213.7
[M]+	462.09925	212.6
[M]-	462.10035	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.10708

208.7

[M+Na]+

485.08902

220.0

[M-H]-

461.09252

213.1

[M+NH4]+

480.13362

214.3

[M+K]+

501.06296

211.8

[M+H-H2O]+

445.09706

196.9

[M+HCOO]-

507.09800

217.0

[M+CH3COO]-

521.11365

215.9

[M+Na-2H]-

483.07447

213.7

[M]+

462.09925

212.6

[M]-

462.10035

212.6

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

Chembl239524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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