PubChemLite - Chembl425607 (C23H25N5O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)NC)O

InChI

InChI=1S/C23H25N5O6S/c1-13(2)8-10-28-22-15(5-4-9-25-22)20(30)19(23(28)31)21-26-16-7-6-14(34-12-18(29)24-3)11-17(16)35(32,33)27-21/h4-7,9,11,13,30H,8,10,12H2,1-3H3,(H,24,29)(H,26,27)

InChIKey

LGMNUQUKYFHEGD-UHFFFAOYSA-N

Compound name

2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]-N-methylacetamide

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]+	500.15984	214.0
[M+Na]+	522.14178	222.1
[M-H]-	498.14528	214.7
[M+NH4]+	517.18638	218.0
[M+K]+	538.11572	216.1
[M+H-H2O]+	482.14982	204.1
[M+HCOO]-	544.15076	220.3
[M+CH3COO]-	558.16641	239.7
[M+Na-2H]-	520.12723	216.9
[M]+	499.15201	219.8
[M]-	499.15311	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.15984

214.0

[M+Na]+

522.14178

222.1

[M-H]-

498.14528

214.7

[M+NH4]+

517.18638

218.0

[M+K]+

538.11572

216.1

[M+H-H2O]+

482.14982

204.1

[M+HCOO]-

544.15076

220.3

[M+CH3COO]-

558.16641

239.7

[M+Na-2H]-

520.12723

216.9

[M]+

499.15201

219.8

[M]-

499.15311

219.8

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

Chembl425607

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe