PubChemLite - Chembl563797 (C22H27N5O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27N5O5S/c1-13(2)8-11-27-16-7-5-4-6-14(16)19(28)18(21(27)29)20-24-15-9-10-26(22(30)23-3)12-17(15)33(31,32)25-20/h4-7,13,28H,8-12H2,1-3H3,(H,23,30)(H,24,25)

InChIKey

YIVIGJMVFGEMLQ-UHFFFAOYSA-N

Compound name

3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-N-methyl-1,1-dioxo-4,5,6,8-tetrahydropyrido[4,3-e][1,2,4]thiadiazine-7-carboxamide

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]+	474.18056	209.1
[M+Na]+	496.16250	216.3
[M-H]-	472.16600	209.2
[M+NH4]+	491.20710	214.4
[M+K]+	512.13644	210.0
[M+H-H2O]+	456.17054	199.8
[M+HCOO]-	518.17148	212.9
[M+CH3COO]-	532.18713	234.8
[M+Na-2H]-	494.14795	210.2
[M]+	473.17273	210.6
[M]-	473.17383	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18056

209.1

[M+Na]+

496.16250

216.3

[M-H]-

472.16600

209.2

[M+NH4]+

491.20710

214.4

[M+K]+

512.13644

210.0

[M+H-H2O]+

456.17054

199.8

[M+HCOO]-

518.17148

212.9

[M+CH3COO]-

532.18713

234.8

[M+Na-2H]-

494.14795

210.2

[M]+

473.17273

210.6

[M]-

473.17383

210.6

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

Chembl563797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe