PubChemLite - Chembl209006 (C29H30N6O8S2)

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)N(C)C(=O)OCC5=CC=CC=C5)O

InChI

InChI=1S/C29H30N6O8S2/c1-18(2)13-15-35-27-21(10-7-14-30-27)25(36)24(28(35)37)26-31-22-12-11-20(16-23(22)44(39,40)33-26)32-45(41,42)34(3)29(38)43-17-19-8-5-4-6-9-19/h4-12,14,16,18,32,36H,13,15,17H2,1-3H3,(H,31,33)

InChIKey

ZHKXAQWLEWMTMF-UHFFFAOYSA-N

Compound name

benzyl 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]-N-methylcarbamate

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]+	655.16398	239.6
[M+Na]+	677.14592	243.6
[M-H]-	653.14942	242.7
[M+NH4]+	672.19052	236.6
[M+K]+	693.11986	239.1
[M+H-H2O]+	637.15396	229.8
[M+HCOO]-	699.15490	240.8
[M+CH3COO]-	713.17055	267.3
[M+Na-2H]-	675.13137	247.6
[M]+	654.15615	246.4
[M]-	654.15725	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.16398

239.6

[M+Na]+

677.14592

243.6

[M-H]-

653.14942

242.7

[M+NH4]+

672.19052

236.6

[M+K]+

693.11986

239.1

[M+H-H2O]+

637.15396

229.8

[M+HCOO]-

699.15490

240.8

[M+CH3COO]-

713.17055

267.3

[M+Na-2H]-

675.13137

247.6

[M]+

654.15615

246.4

[M]-

654.15725

246.4

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

Chembl209006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe