PubChemLite - Chembl208997 (C24H27N5O6S)

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)OCC(=O)N(C)C)O

InChI

InChI=1S/C24H27N5O6S/c1-14(2)9-11-29-23-16(6-5-10-25-23)21(31)20(24(29)32)22-26-17-8-7-15(35-13-19(30)28(3)4)12-18(17)36(33,34)27-22/h5-8,10,12,14,31H,9,11,13H2,1-4H3,(H,26,27)

InChIKey

WNFKBJJMSYJHJP-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]oxy]-N,N-dimethylacetamide

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]+	514.17548	217.3
[M+Na]+	536.15742	224.9
[M-H]-	512.16092	219.2
[M+NH4]+	531.20202	221.3
[M+K]+	552.13136	220.1
[M+H-H2O]+	496.16546	207.2
[M+HCOO]-	558.16640	223.7
[M+CH3COO]-	572.18205	245.3
[M+Na-2H]-	534.14287	219.2
[M]+	513.16765	224.5
[M]-	513.16875	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.17548

217.3

[M+Na]+

536.15742

224.9

[M-H]-

512.16092

219.2

[M+NH4]+

531.20202

221.3

[M+K]+

552.13136

220.1

[M+H-H2O]+

496.16546

207.2

[M+HCOO]-

558.16640

223.7

[M+CH3COO]-

572.18205

245.3

[M+Na-2H]-

534.14287

219.2

[M]+

513.16765

224.5

[M]-

513.16875

224.5

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

Chembl208997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe