PubChemLite - Chembl379045 (C22H21N5O5S)

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)OCC#N)O

InChI

InChI=1S/C22H21N5O5S/c1-13(2)7-10-27-21-15(4-3-9-24-21)19(28)18(22(27)29)20-25-16-6-5-14(32-11-8-23)12-17(16)33(30,31)26-20/h3-6,9,12-13,28H,7,10-11H2,1-2H3,(H,25,26)

InChIKey

QPFDPLAJBAFSLP-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]oxy]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]+	468.13362	211.2
[M+Na]+	490.11556	222.6
[M-H]-	466.11906	210.4
[M+NH4]+	485.16016	215.8
[M+K]+	506.08950	213.9
[M+H-H2O]+	450.12360	195.0
[M+HCOO]-	512.12454	214.8
[M+CH3COO]-	526.14019	216.0
[M+Na-2H]-	488.10101	212.6
[M]+	467.12579	210.6
[M]-	467.12689	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.13362

211.2

[M+Na]+

490.11556

222.6

[M-H]-

466.11906

210.4

[M+NH4]+

485.16016

215.8

[M+K]+

506.08950

213.9

[M+H-H2O]+

450.12360

195.0

[M+HCOO]-

512.12454

214.8

[M+CH3COO]-

526.14019

216.0

[M+Na-2H]-

488.10101

212.6

[M]+

467.12579

210.6

[M]-

467.12689

210.6

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

Chembl379045

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe