PubChemLite - N-[3-(4-hydroxy-1-isopentyl-2-oxo-3-quinolyl)-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C22H24N4O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24N4O6S2/c1-13(2)10-11-26-17-7-5-4-6-15(17)20(27)19(22(26)28)21-23-16-9-8-14(24-33(3,29)30)12-18(16)34(31,32)25-21/h4-9,12-13,24,27H,10-11H2,1-3H3,(H,23,25)

InChIKey

OMZIYPPDIJFIJL-UHFFFAOYSA-N

Compound name

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

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]+	505.12102	211.3
[M+Na]+	527.10296	219.7
[M-H]-	503.10646	212.3
[M+NH4]+	522.14756	216.7
[M+K]+	543.07690	212.5
[M+H-H2O]+	487.11100	203.6
[M+HCOO]-	549.11194	213.8
[M+CH3COO]-	563.12759	237.4
[M+Na-2H]-	525.08841	217.2
[M]+	504.11319	216.7
[M]-	504.11429	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.12102

211.3

[M+Na]+

527.10296

219.7

[M-H]-

503.10646

212.3

[M+NH4]+

522.14756

216.7

[M+K]+

543.07690

212.5

[M+H-H2O]+

487.11100

203.6

[M+HCOO]-

549.11194

213.8

[M+CH3COO]-

563.12759

237.4

[M+Na-2H]-

525.08841

217.2

[M]+

504.11319

216.7

[M]-

504.11429

216.7

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

N-[3-(4-hydroxy-1-isopentyl-2-oxo-3-quinolyl)-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe