PubChemLite - Chembl549982 (C22H26N4O5S)

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)C)O

InChI

InChI=1S/C22H26N4O5S/c1-13(2)8-11-26-17-7-5-4-6-15(17)20(28)19(22(26)29)21-23-16-9-10-25(14(3)27)12-18(16)32(30,31)24-21/h4-7,13,28H,8-12H2,1-3H3,(H,23,24)

InChIKey

AJVBHMQXNPRXAM-UHFFFAOYSA-N

Compound name

3-(7-acetyl-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]+	459.16966	206.4
[M+Na]+	481.15160	214.5
[M-H]-	457.15510	206.5
[M+NH4]+	476.19620	212.5
[M+K]+	497.12554	208.0
[M+H-H2O]+	441.15964	197.1
[M+HCOO]-	503.16058	209.1
[M+CH3COO]-	517.17623	230.0
[M+Na-2H]-	479.13705	206.2
[M]+	458.16183	208.5
[M]-	458.16293	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.16966

206.4

[M+Na]+

481.15160

214.5

[M-H]-

457.15510

206.5

[M+NH4]+

476.19620

212.5

[M+K]+

497.12554

208.0

[M+H-H2O]+

441.15964

197.1

[M+HCOO]-

503.16058

209.1

[M+CH3COO]-

517.17623

230.0

[M+Na-2H]-

479.13705

206.2

[M]+

458.16183

208.5

[M]-

458.16293

208.5

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

Chembl549982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe