PubChemLite - Chembl559668 (C27H29N5O5S)

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)NC5=CC=CC=C5)O

InChI

InChI=1S/C27H29N5O5S/c1-17(2)12-15-32-21-11-7-6-10-19(21)24(33)23(26(32)34)25-29-20-13-14-31(16-22(20)38(36,37)30-25)27(35)28-18-8-4-3-5-9-18/h3-11,17,33H,12-16H2,1-2H3,(H,28,35)(H,29,30)

InChIKey

JXKVXPLAHPCWRW-UHFFFAOYSA-N

Compound name

3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-N-phenyl-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]+	536.19624	224.2
[M+Na]+	558.17818	230.2
[M-H]-	534.18168	226.8
[M+NH4]+	553.22278	226.1
[M+K]+	574.15212	222.9
[M+H-H2O]+	518.18622	212.6
[M+HCOO]-	580.18716	227.5
[M+CH3COO]-	594.20281	228.1
[M+Na-2H]-	556.16363	225.6
[M]+	535.18841	224.4
[M]-	535.18951	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.19624

224.2

[M+Na]+

558.17818

230.2

[M-H]-

534.18168

226.8

[M+NH4]+

553.22278

226.1

[M+K]+

574.15212

222.9

[M+H-H2O]+

518.18622

212.6

[M+HCOO]-

580.18716

227.5

[M+CH3COO]-

594.20281

228.1

[M+Na-2H]-

556.16363

225.6

[M]+

535.18841

224.4

[M]-

535.18951

224.4

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

Chembl559668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe