PubChemLite - Chembl378748 (C25H30N6O6S2)

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)NS(=O)(=O)NC5CCCC5)O

InChI

InChI=1S/C25H30N6O6S2/c1-15(2)11-13-31-24-18(8-5-12-26-24)22(32)21(25(31)33)23-27-19-10-9-17(14-20(19)38(34,35)30-23)29-39(36,37)28-16-6-3-4-7-16/h5,8-10,12,14-16,28-29,32H,3-4,6-7,11,13H2,1-2H3,(H,27,30)

InChIKey

UETQKIUTZSLQRY-UHFFFAOYSA-N

Compound name

3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one

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]+	575.17408	224.0
[M+Na]+	597.15602	229.8
[M-H]-	573.15952	226.6
[M+NH4]+	592.20062	226.5
[M+K]+	613.12996	223.0
[M+H-H2O]+	557.16406	216.9
[M+HCOO]-	619.16500	225.3
[M+CH3COO]-	633.18065	227.9
[M+Na-2H]-	595.14147	228.8
[M]+	574.16625	226.6
[M]-	574.16735	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.17408

224.0

[M+Na]+

597.15602

229.8

[M-H]-

573.15952

226.6

[M+NH4]+

592.20062

226.5

[M+K]+

613.12996

223.0

[M+H-H2O]+

557.16406

216.9

[M+HCOO]-

619.16500

225.3

[M+CH3COO]-

633.18065

227.9

[M+Na-2H]-

595.14147

228.8

[M]+

574.16625

226.6

[M]-

574.16735

226.6

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

Chembl378748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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