PubChemLite - Chembl560789 (C20H24N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)CCNC4)O

InChI

InChI=1S/C20H24N4O4S/c1-12(2)8-10-24-15-6-4-3-5-13(15)18(25)17(20(24)26)19-22-14-7-9-21-11-16(14)29(27,28)23-19/h3-6,12,21,25H,7-11H2,1-2H3,(H,22,23)

InChIKey

IRBTVTKDCWFRFD-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-5,6,7,8-tetrahydro-4H-pyrido[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]+	417.15910	196.6
[M+Na]+	439.14104	205.0
[M-H]-	415.14454	195.5
[M+NH4]+	434.18564	203.9
[M+K]+	455.11498	197.1
[M+H-H2O]+	399.14908	187.6
[M+HCOO]-	461.15002	199.4
[M+CH3COO]-	475.16567	202.7
[M+Na-2H]-	437.12649	198.3
[M]+	416.15127	196.0
[M]-	416.15237	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.15910

196.6

[M+Na]+

439.14104

205.0

[M-H]-

415.14454

195.5

[M+NH4]+

434.18564

203.9

[M+K]+

455.11498

197.1

[M+H-H2O]+

399.14908

187.6

[M+HCOO]-

461.15002

199.4

[M+CH3COO]-

475.16567

202.7

[M+Na-2H]-

437.12649

198.3

[M]+

416.15127

196.0

[M]-

416.15237

196.0

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

Chembl560789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe