PubChemLite - Schembl6239177 (C24H26N4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26N4O5S/c1-14(2)11-12-28-18-8-6-5-7-16(18)21(29)20(24(28)31)22-25-17-10-9-15(23(30)27(3)4)13-19(17)34(32,33)26-22/h5-10,13-14,29H,11-12H2,1-4H3,(H,25,26)

InChIKey

DIJLCKGEAALXNN-UHFFFAOYSA-N

Compound name

3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-N,N-dimethyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-carboxamide

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]+	483.16966	211.1
[M+Na]+	505.15160	219.2
[M-H]-	481.15510	214.3
[M+NH4]+	500.19620	217.9
[M+K]+	521.12554	213.9
[M+H-H2O]+	465.15964	201.5
[M+HCOO]-	527.16058	218.6
[M+CH3COO]-	541.17623	240.4
[M+Na-2H]-	503.13705	212.4
[M]+	482.16183	216.6
[M]-	482.16293	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16966

211.1

[M+Na]+

505.15160

219.2

[M-H]-

481.15510

214.3

[M+NH4]+

500.19620

217.9

[M+K]+

521.12554

213.9

[M+H-H2O]+

465.15964

201.5

[M+HCOO]-

527.16058

218.6

[M+CH3COO]-

541.17623

240.4

[M+Na-2H]-

503.13705

212.4

[M]+

482.16183

216.6

[M]-

482.16293

216.6

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

Schembl6239177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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