PubChemLite - Chembl561064 (C22H21N5O6S)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)OCC(=O)N)O

InChI

InChI=1S/C22H21N5O6S/c23-17(28)11-33-13-5-6-15-16(10-13)34(31,32)26-20(25-15)18-19(29)14-2-1-8-24-21(14)27(22(18)30)9-7-12-3-4-12/h1-2,5-6,8,10,12,29H,3-4,7,9,11H2,(H2,23,28)(H,25,26)

InChIKey

GXWDPHRXGNZCRT-UHFFFAOYSA-N

Compound name

2-[[3-[1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	484.12853	216.4
[M+Na]+	506.11047	226.6
[M-H]-	482.11397	219.6
[M+NH4]+	501.15507	216.3
[M+K]+	522.08441	218.1
[M+H-H2O]+	466.11851	207.6
[M+HCOO]-	528.11945	223.8
[M+CH3COO]-	542.13510	221.7
[M+Na-2H]-	504.09592	218.6
[M]+	483.12070	222.3
[M]-	483.12180	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.12853

216.4

[M+Na]+

506.11047

226.6

[M-H]-

482.11397

219.6

[M+NH4]+

501.15507

216.3

[M+K]+

522.08441

218.1

[M+H-H2O]+

466.11851

207.6

[M+HCOO]-

528.11945

223.8

[M+CH3COO]-

542.13510

221.7

[M+Na-2H]-

504.09592

218.6

[M]+

483.12070

222.3

[M]-

483.12180

222.3

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

Chembl561064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe