PubChemLite - Chembl210491 (C24H26N6O8S2)

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=C)O

InChI

InChI=1S/C24H26N6O8S2/c1-4-12-38-24(33)29-40(36,37)27-15-7-8-17-18(13-15)39(34,35)28-21(26-17)19-20(31)16-6-5-10-25-22(16)30(23(19)32)11-9-14(2)3/h4-8,10,13-14,27,31H,1,9,11-12H2,2-3H3,(H,26,28)(H,29,33)

InChIKey

JUEOUKGEDWBKDD-UHFFFAOYSA-N

Compound name

prop-2-enyl 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]+	591.13265	226.4
[M+Na]+	613.11459	231.8
[M-H]-	589.11809	225.5
[M+NH4]+	608.15919	226.0
[M+K]+	629.08853	225.6
[M+H-H2O]+	573.12263	218.5
[M+HCOO]-	635.12357	227.6
[M+CH3COO]-	649.13922	254.3
[M+Na-2H]-	611.10004	233.8
[M]+	590.12482	232.6
[M]-	590.12592	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.13265

226.4

[M+Na]+

613.11459

231.8

[M-H]-

589.11809

225.5

[M+NH4]+

608.15919

226.0

[M+K]+

629.08853

225.6

[M+H-H2O]+

573.12263

218.5

[M+HCOO]-

635.12357

227.6

[M+CH3COO]-

649.13922

254.3

[M+Na-2H]-

611.10004

233.8

[M]+

590.12482

232.6

[M]-

590.12592

232.6

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

Chembl210491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe