PubChemLite - Chembl212728 (C23H27N7O8S2)

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)OCCN)O

InChI

InChI=1S/C23H27N7O8S2/c1-13(2)7-10-30-21-15(4-3-9-25-21)19(31)18(22(30)32)20-26-16-6-5-14(12-17(16)39(34,35)28-20)27-40(36,37)29-23(33)38-11-8-24/h3-6,9,12-13,27,31H,7-8,10-11,24H2,1-2H3,(H,26,28)(H,29,33)

InChIKey

MJJOUUGMPHHBTP-UHFFFAOYSA-N

Compound name

2-aminoethyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate

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]+	594.14348	223.7
[M+Na]+	616.12542	228.3
[M-H]-	592.12892	222.4
[M+NH4]+	611.17002	222.7
[M+K]+	632.09936	222.8
[M+H-H2O]+	576.13346	216.0
[M+HCOO]-	638.13440	225.4
[M+CH3COO]-	652.15005	257.4
[M+Na-2H]-	614.11087	232.3
[M]+	593.13565	228.8
[M]-	593.13675	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.14348

223.7

[M+Na]+

616.12542

228.3

[M-H]-

592.12892

222.4

[M+NH4]+

611.17002

222.7

[M+K]+

632.09936

222.8

[M+H-H2O]+

576.13346

216.0

[M+HCOO]-

638.13440

225.4

[M+CH3COO]-

652.15005

257.4

[M+Na-2H]-

614.11087

232.3

[M]+

593.13565

228.8

[M]-

593.13675

228.8

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

Chembl212728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe