PubChemLite - Chembl557717 (C20H20N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CNC4=O)O

InChI

InChI=1S/C20H20N4O5S/c1-11(2)8-10-24-14-6-4-3-5-12(14)16(25)15(20(24)27)18-22-13-7-9-21-19(26)17(13)30(28,29)23-18/h3-7,9,11,25H,8,10H2,1-2H3,(H,21,26)(H,22,23)

InChIKey

MDTSWLZLKXRBTI-UHFFFAOYSA-N

Compound name

3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4,7-dihydropyrido[4,3-e][1,2,4]thiadiazin-8-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]+	429.12273	198.5
[M+Na]+	451.10467	209.4
[M-H]-	427.10817	198.6
[M+NH4]+	446.14927	205.5
[M+K]+	467.07861	201.4
[M+H-H2O]+	411.11271	189.5
[M+HCOO]-	473.11365	204.3
[M+CH3COO]-	487.12930	205.7
[M+Na-2H]-	449.09012	201.5
[M]+	428.11490	201.6
[M]-	428.11600	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.12273

198.5

[M+Na]+

451.10467

209.4

[M-H]-

427.10817

198.6

[M+NH4]+

446.14927

205.5

[M+K]+

467.07861

201.4

[M+H-H2O]+

411.11271

189.5

[M+HCOO]-

473.11365

204.3

[M+CH3COO]-

487.12930

205.7

[M+Na-2H]-

449.09012

201.5

[M]+

428.11490

201.6

[M]-

428.11600

201.6

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

Chembl557717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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