PubChemLite - Chembl549430 (C22H28N4O4S)

Structural Information

Molecular Formula

SMILES

CCN1CCC2=C(C1)S(=O)(=O)N=C(N2)C3=C(C4=CC=CC=C4N(C3=O)CCC(C)C)O

InChI

InChI=1S/C22H28N4O4S/c1-4-25-11-10-16-18(13-25)31(29,30)24-21(23-16)19-20(27)15-7-5-6-8-17(15)26(22(19)28)12-9-14(2)3/h5-8,14,27H,4,9-13H2,1-3H3,(H,23,24)

InChIKey

NWUPOZVLBRSNND-UHFFFAOYSA-N

Compound name

3-(7-ethyl-1,1-dioxo-4,5,6,8-tetrahydropyrido[4,3-e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one

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]+	445.19042	205.4
[M+Na]+	467.17236	213.9
[M-H]-	443.17586	205.4
[M+NH4]+	462.21696	212.4
[M+K]+	483.14630	206.5
[M+H-H2O]+	427.18040	195.6
[M+HCOO]-	489.18134	208.8
[M+CH3COO]-	503.19699	211.4
[M+Na-2H]-	465.15781	205.6
[M]+	444.18259	207.3
[M]-	444.18369	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.19042

205.4

[M+Na]+

467.17236

213.9

[M-H]-

443.17586

205.4

[M+NH4]+

462.21696

212.4

[M+K]+

483.14630

206.5

[M+H-H2O]+

427.18040

195.6

[M+HCOO]-

489.18134

208.8

[M+CH3COO]-

503.19699

211.4

[M+Na-2H]-

465.15781

205.6

[M]+

444.18259

207.3

[M]-

444.18369

207.3

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

Chembl549430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe