PubChemLite - Chembl562459 (C23H27N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)CCN(C4)CCC#N)O

InChI

InChI=1S/C23H27N5O4S/c1-15(2)8-13-28-18-7-4-3-6-16(18)21(29)20(23(28)30)22-25-17-9-12-27(11-5-10-24)14-19(17)33(31,32)26-22/h3-4,6-7,15,29H,5,8-9,11-14H2,1-2H3,(H,25,26)

InChIKey

DXYLWRYTFWVRNV-UHFFFAOYSA-N

Compound name

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

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]+	470.18566	211.5
[M+Na]+	492.16760	221.3
[M-H]-	468.17110	210.0
[M+NH4]+	487.21220	216.2
[M+K]+	508.14154	211.8
[M+H-H2O]+	452.17564	195.5
[M+HCOO]-	514.17658	212.3
[M+CH3COO]-	528.19223	215.4
[M+Na-2H]-	490.15305	210.9
[M]+	469.17783	207.8
[M]-	469.17893	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18566

211.5

[M+Na]+

492.16760

221.3

[M-H]-

468.17110

210.0

[M+NH4]+

487.21220

216.2

[M+K]+

508.14154

211.8

[M+H-H2O]+

452.17564

195.5

[M+HCOO]-

514.17658

212.3

[M+CH3COO]-

528.19223

215.4

[M+Na-2H]-

490.15305

210.9

[M]+

469.17783

207.8

[M]-

469.17893

207.8

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

Chembl562459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe