PubChemLite - Chembl209444 (C22H22N6O4S)

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#N)O

InChI

InChI=1S/C22H22N6O4S/c1-13(2)7-11-28-21-15(4-3-9-25-21)19(29)18(22(28)30)20-26-16-6-5-14(24-10-8-23)12-17(16)33(31,32)27-20/h3-6,9,12-13,24,29H,7,10-11H2,1-2H3,(H,26,27)

InChIKey

FEILWTGWAOIYRJ-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]acetonitrile

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]+	467.14961	212.4
[M+Na]+	489.13155	223.2
[M-H]-	465.13505	211.4
[M+NH4]+	484.17615	216.8
[M+K]+	505.10549	214.0
[M+H-H2O]+	449.13959	196.2
[M+HCOO]-	511.14053	216.6
[M+CH3COO]-	525.15618	216.8
[M+Na-2H]-	487.11700	214.4
[M]+	466.14178	210.0
[M]-	466.14288	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.14961

212.4

[M+Na]+

489.13155

223.2

[M-H]-

465.13505

211.4

[M+NH4]+

484.17615

216.8

[M+K]+

505.10549

214.0

[M+H-H2O]+

449.13959

196.2

[M+HCOO]-

511.14053

216.6

[M+CH3COO]-

525.15618

216.8

[M+Na-2H]-

487.11700

214.4

[M]+

466.14178

210.0

[M]-

466.14288

210.0

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

Chembl209444

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe