PubChemLite - Chembl208817 (C27H27N7O7S2)

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)NC5=CC=C(C=C5)C(=O)N)O

InChI

InChI=1S/C27H27N7O7S2/c1-15(2)11-13-34-26-19(4-3-12-29-26)23(35)22(27(34)37)25-30-20-10-9-18(14-21(20)42(38,39)33-25)32-43(40,41)31-17-7-5-16(6-8-17)24(28)36/h3-10,12,14-15,31-32,35H,11,13H2,1-2H3,(H2,28,36)(H,30,33)

InChIKey

IJYSXOMWRYRKBY-UHFFFAOYSA-N

Compound name

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

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]+	626.14864	232.4
[M+Na]+	648.13058	237.6
[M-H]-	624.13408	234.2
[M+NH4]+	643.17518	229.7
[M+K]+	664.10452	230.9
[M+H-H2O]+	608.13862	223.4
[M+HCOO]-	670.13956	233.9
[M+CH3COO]-	684.15521	265.2
[M+Na-2H]-	646.11603	241.0
[M]+	625.14081	235.6
[M]-	625.14191	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.14864

232.4

[M+Na]+

648.13058

237.6

[M-H]-

624.13408

234.2

[M+NH4]+

643.17518

229.7

[M+K]+

664.10452

230.9

[M+H-H2O]+

608.13862

223.4

[M+HCOO]-

670.13956

233.9

[M+CH3COO]-

684.15521

265.2

[M+Na-2H]-

646.11603

241.0

[M]+

625.14081

235.6

[M]-

625.14191

235.6

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

Chembl208817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe