PubChemLite - Chembl556903 (C23H28N4O6S)

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)OC)O

InChI

InChI=1S/C23H28N4O6S/c1-14(2)8-11-27-17-7-5-4-6-15(17)21(29)20(23(27)30)22-24-16-9-10-26(13-19(28)33-3)12-18(16)34(31,32)25-22/h4-7,14,29H,8-13H2,1-3H3,(H,24,25)

InChIKey

WLKQTFJFKXDDMB-UHFFFAOYSA-N

Compound name

methyl 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]acetate

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]+	489.18022	212.5
[M+Na]+	511.16216	219.6
[M-H]-	487.16566	212.4
[M+NH4]+	506.20676	217.2
[M+K]+	527.13610	213.9
[M+H-H2O]+	471.17020	202.9
[M+HCOO]-	533.17114	215.1
[M+CH3COO]-	547.18679	235.1
[M+Na-2H]-	509.14761	212.4
[M]+	488.17239	216.3
[M]-	488.17349	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.18022

212.5

[M+Na]+

511.16216

219.6

[M-H]-

487.16566

212.4

[M+NH4]+

506.20676

217.2

[M+K]+

527.13610

213.9

[M+H-H2O]+

471.17020

202.9

[M+HCOO]-

533.17114

215.1

[M+CH3COO]-

547.18679

235.1

[M+Na-2H]-

509.14761

212.4

[M]+

488.17239

216.3

[M]-

488.17349

216.3

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

Chembl556903

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe