PubChemLite - 3hhk (C23H24N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N)O

InChI

InChI=1S/C23H24N4O6S/c1-13(2)9-10-27-17-6-4-3-5-15(17)21(29)20(23(27)30)22-25-16-8-7-14(33-12-19(24)28)11-18(16)34(31,32)26-22/h3-8,11,13,29H,9-10,12H2,1-2H3,(H2,24,28)(H,25,26)

InChIKey

LYMXRISCNQQZKY-UHFFFAOYSA-N

Compound name

2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	485.14894	210.5
[M+Na]+	507.13088	218.5
[M-H]-	483.13438	211.9
[M+NH4]+	502.17548	216.2
[M+K]+	523.10482	212.6
[M+H-H2O]+	467.13892	201.1
[M+HCOO]-	529.13986	217.5
[M+CH3COO]-	543.15551	237.3
[M+Na-2H]-	505.11633	212.3
[M]+	484.14111	215.1
[M]-	484.14221	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.14894

210.5

[M+Na]+

507.13088

218.5

[M-H]-

483.13438

211.9

[M+NH4]+

502.17548

216.2

[M+K]+

523.10482

212.6

[M+H-H2O]+

467.13892

201.1

[M+HCOO]-

529.13986

217.5

[M+CH3COO]-

543.15551

237.3

[M+Na-2H]-

505.11633

212.3

[M]+

484.14111

215.1

[M]-

484.14221

215.1

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

3hhk

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe