PubChemLite - Chembl211874 (C22H23N5O6S)

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(=O)N)O

InChI

InChI=1S/C22H23N5O6S/c1-12(2)7-9-27-21-14(4-3-8-24-21)19(29)18(22(27)30)20-25-15-6-5-13(33-11-17(23)28)10-16(15)34(31,32)26-20/h3-6,8,10,12,29H,7,9,11H2,1-2H3,(H2,23,28)(H,25,26)

InChIKey

ZIPZWNDBGWQOJC-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]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]+	486.14418	210.5
[M+Na]+	508.12612	219.0
[M-H]-	484.12962	210.9
[M+NH4]+	503.17072	214.8
[M+K]+	524.10006	212.8
[M+H-H2O]+	468.13416	200.9
[M+HCOO]-	530.13510	216.5
[M+CH3COO]-	544.15075	237.2
[M+Na-2H]-	506.11157	212.8
[M]+	485.13635	215.1
[M]-	485.13745	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.14418

210.5

[M+Na]+

508.12612

219.0

[M-H]-

484.12962

210.9

[M+NH4]+

503.17072

214.8

[M+K]+

524.10006

212.8

[M+H-H2O]+

468.13416

200.9

[M+HCOO]-

530.13510

216.5

[M+CH3COO]-

544.15075

237.2

[M+Na-2H]-

506.11157

212.8

[M]+

485.13635

215.1

[M]-

485.13745

215.1

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

Chembl211874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe