PubChemLite - Chembl209031 (C28H30N6O6S2)

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)NCCC5=CC=CC=C5)O

InChI

InChI=1S/C28H30N6O6S2/c1-18(2)13-16-34-27-21(9-6-14-29-27)25(35)24(28(34)36)26-31-22-11-10-20(17-23(22)41(37,38)33-26)32-42(39,40)30-15-12-19-7-4-3-5-8-19/h3-11,14,17-18,30,32,35H,12-13,15-16H2,1-2H3,(H,31,33)

InChIKey

MMSQJHYDMCWCQK-UHFFFAOYSA-N

Compound name

3-[1,1-dioxo-7-(2-phenylethylsulfamoylamino)-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]+	611.17408	233.1
[M+Na]+	633.15602	239.0
[M-H]-	609.15952	235.1
[M+NH4]+	628.20062	231.8
[M+K]+	649.12996	230.8
[M+H-H2O]+	593.16406	223.2
[M+HCOO]-	655.16500	234.8
[M+CH3COO]-	669.18065	236.0
[M+Na-2H]-	631.14147	241.1
[M]+	610.16625	237.3
[M]-	610.16735	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.17408

233.1

[M+Na]+

633.15602

239.0

[M-H]-

609.15952

235.1

[M+NH4]+

628.20062

231.8

[M+K]+

649.12996

230.8

[M+H-H2O]+

593.16406

223.2

[M+HCOO]-

655.16500

234.8

[M+CH3COO]-

669.18065

236.0

[M+Na-2H]-

631.14147

241.1

[M]+

610.16625

237.3

[M]-

610.16735

237.3

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

Chembl209031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe