PubChemLite - Chembl377356 (C23H24N6O10S2)

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)NC(=O)OCC(=O)O)O

InChI

InChI=1S/C23H24N6O10S2/c1-12(2)7-9-29-21-14(4-3-8-24-21)19(32)18(22(29)33)20-25-15-6-5-13(10-16(15)40(35,36)27-20)26-41(37,38)28-23(34)39-11-17(30)31/h3-6,8,10,12,26,32H,7,9,11H2,1-2H3,(H,25,27)(H,28,34)(H,30,31)

InChIKey

CMAWYPQHHCFAJC-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]sulfamoylcarbamoyloxy]acetic acid

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]+	609.10683	223.6
[M+Na]+	631.08877	227.1
[M-H]-	607.09227	221.4
[M+NH4]+	626.13337	221.2
[M+K]+	647.06271	223.4
[M+H-H2O]+	591.09681	216.4
[M+HCOO]-	653.09775	223.0
[M+CH3COO]-	667.11340	255.7
[M+Na-2H]-	629.07422	225.7
[M]+	608.09900	230.0
[M]-	608.10010	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.10683

223.6

[M+Na]+

631.08877

227.1

[M-H]-

607.09227

221.4

[M+NH4]+

626.13337

221.2

[M+K]+

647.06271

223.4

[M+H-H2O]+

591.09681

216.4

[M+HCOO]-

653.09775

223.0

[M+CH3COO]-

667.11340

255.7

[M+Na-2H]-

629.07422

225.7

[M]+

608.09900

230.0

[M]-

608.10010

230.0

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

Chembl377356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe