PubChemLite - Chembl208945 (C23H27N7O7S2)

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)NCCC(=O)N)O

InChI

InChI=1S/C23H27N7O7S2/c1-13(2)8-11-30-22-15(4-3-9-25-22)20(32)19(23(30)33)21-27-16-6-5-14(12-17(16)38(34,35)29-21)28-39(36,37)26-10-7-18(24)31/h3-6,9,12-13,26,28,32H,7-8,10-11H2,1-2H3,(H2,24,31)(H,27,29)

InChIKey

IWMWHFGGLUPUNE-UHFFFAOYSA-N

Compound name

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

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]+	578.14864	221.5
[M+Na]+	600.13058	226.6
[M-H]-	576.13408	220.2
[M+NH4]+	595.17518	221.2
[M+K]+	616.10452	220.1
[M+H-H2O]+	560.13862	213.8
[M+HCOO]-	622.13956	223.0
[M+CH3COO]-	636.15521	256.2
[M+Na-2H]-	598.11603	229.4
[M]+	577.14081	225.5
[M]-	577.14191	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.14864

221.5

[M+Na]+

600.13058

226.6

[M-H]-

576.13408

220.2

[M+NH4]+

595.17518

221.2

[M+K]+

616.10452

220.1

[M+H-H2O]+

560.13862

213.8

[M+HCOO]-

622.13956

223.0

[M+CH3COO]-

636.15521

256.2

[M+Na-2H]-

598.11603

229.4

[M]+

577.14081

225.5

[M]-

577.14191

225.5

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

Chembl208945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe