PubChemLite - Chembl209633 (C27H26N4O5S)

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)OCC5=CC=CC=C5)O

InChI

InChI=1S/C27H26N4O5S/c1-17(2)12-14-31-26-20(9-6-13-28-26)24(32)23(27(31)33)25-29-21-11-10-19(15-22(21)37(34,35)30-25)36-16-18-7-4-3-5-8-18/h3-11,13,15,17,32H,12,14,16H2,1-2H3,(H,29,30)

InChIKey

KSMXCDOLDCJAJK-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-7-phenylmethoxy-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]+	519.16968	223.3
[M+Na]+	541.15162	232.1
[M-H]-	517.15512	226.8
[M+NH4]+	536.19622	226.3
[M+K]+	557.12556	224.0
[M+H-H2O]+	501.15966	210.9
[M+HCOO]-	563.16060	229.1
[M+CH3COO]-	577.17625	228.6
[M+Na-2H]-	539.13707	225.7
[M]+	518.16185	227.8
[M]-	518.16295	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.16968

223.3

[M+Na]+

541.15162

232.1

[M-H]-

517.15512

226.8

[M+NH4]+

536.19622

226.3

[M+K]+

557.12556

224.0

[M+H-H2O]+

501.15966

210.9

[M+HCOO]-

563.16060

229.1

[M+CH3COO]-

577.17625

228.6

[M+Na-2H]-

539.13707

225.7

[M]+

518.16185

227.8

[M]-

518.16295

227.8

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

Chembl209633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe