PubChemLite - Chembl379826 (C22H24N6O5S)

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)NCC(=O)N)O

InChI

InChI=1S/C22H24N6O5S/c1-12(2)7-9-28-21-14(4-3-8-24-21)19(30)18(22(28)31)20-26-15-6-5-13(25-11-17(23)29)10-16(15)34(32,33)27-20/h3-6,8,10,12,25,30H,7,9,11H2,1-2H3,(H2,23,29)(H,26,27)

InChIKey

NUFZCBCYWOPQKZ-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]amino]acetamide

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]+	485.16018	210.1
[M+Na]+	507.14212	218.2
[M-H]-	483.14562	210.5
[M+NH4]+	502.18672	214.3
[M+K]+	523.11606	211.4
[M+H-H2O]+	467.15016	200.7
[M+HCOO]-	529.15110	217.1
[M+CH3COO]-	543.16675	240.4
[M+Na-2H]-	505.12757	213.4
[M]+	484.15235	212.9
[M]-	484.15345	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.16018

210.1

[M+Na]+

507.14212

218.2

[M-H]-

483.14562

210.5

[M+NH4]+

502.18672

214.3

[M+K]+

523.11606

211.4

[M+H-H2O]+

467.15016

200.7

[M+HCOO]-

529.15110

217.1

[M+CH3COO]-

543.16675

240.4

[M+Na-2H]-

505.12757

213.4

[M]+

484.15235

212.9

[M]-

484.15345

212.9

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

Chembl379826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe