Chembl563730 (C22H26N4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26N4O6S/c1-13(2)7-10-26-16-6-4-3-5-14(16)20(29)19(22(26)30)21-23-15-8-9-25(12-18(27)28)11-17(15)33(31,32)24-21/h3-6,13,29H,7-12H2,1-2H3,(H,23,24)(H,27,28)

InChIKey

SPVYJXHKTYPVOR-UHFFFAOYSA-N

Compound name

2-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4,5,6,8-tetrahydropyrido[4,3-e][1,2,4]thiadiazin-7-yl]acetic acid

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]+	475.16460	208.2
[M+Na]+	497.14654	215.3
[M-H]-	473.15004	206.9
[M+NH4]+	492.19114	212.7
[M+K]+	513.12048	209.0
[M+H-H2O]+	457.15458	199.2
[M+HCOO]-	519.15552	209.6
[M+CH3COO]-	533.17117	231.1
[M+Na-2H]-	495.13199	208.3
[M]+	474.15677	210.1
[M]-	474.15787	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.16460

208.2

[M+Na]+

497.14654

215.3

[M-H]-

473.15004

206.9

[M+NH4]+

492.19114

212.7

[M+K]+

513.12048

209.0

[M+H-H2O]+

457.15458

199.2

[M+HCOO]-

519.15552

209.6

[M+CH3COO]-

533.17117

231.1

[M+Na-2H]-

495.13199

208.3

[M]+

474.15677

210.1

[M]-

474.15787

210.1

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

Chembl563730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe