PubChemLite - Chembl369555 (C22H22N4O4S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O

InChI

InChI=1S/C22H22N4O4S/c27-19-15-9-6-12-23-21(15)26(13-14-7-2-1-3-8-14)22(28)18(19)20-24-16-10-4-5-11-17(16)31(29,30)25-20/h4-6,9-12,14,27H,1-3,7-8,13H2,(H,24,25)

InChIKey

WASBBQFUTSDHTP-UHFFFAOYSA-N

Compound name

1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-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]+	439.14345	202.5
[M+Na]+	461.12539	211.0
[M-H]-	437.12889	205.4
[M+NH4]+	456.16999	208.8
[M+K]+	477.09933	202.6
[M+H-H2O]+	421.13343	190.8
[M+HCOO]-	483.13437	207.0
[M+CH3COO]-	497.15002	208.6
[M+Na-2H]-	459.11084	205.6
[M]+	438.13562	200.5
[M]-	438.13672	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.14345

202.5

[M+Na]+

461.12539

211.0

[M-H]-

437.12889

205.4

[M+NH4]+

456.16999

208.8

[M+K]+

477.09933

202.6

[M+H-H2O]+

421.13343

190.8

[M+HCOO]-

483.13437

207.0

[M+CH3COO]-

497.15002

208.6

[M+Na-2H]-

459.11084

205.6

[M]+

438.13562

200.5

[M]-

438.13672

200.5

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

Chembl369555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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