PubChemLite - N-[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-2-aza-bicyclo[4.4.0]dec-4-en-4-yl]-1,1-dioxo-1,4-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide (C23H32N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C2CCCCC2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C23H32N4O6S2/c1-23(2,3)11-12-27-17-8-6-5-7-15(17)20(28)19(22(27)29)21-24-16-10-9-14(25-34(4,30)31)13-18(16)35(32,33)26-21/h9-10,13,15,17,25,28H,5-8,11-12H2,1-4H3,(H,24,26)

InChIKey

QTDPGMAKDPBABE-UHFFFAOYSA-N

Compound name

N-[3-[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-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]+	525.18361	218.1
[M+Na]+	547.16555	222.7
[M-H]-	523.16905	217.0
[M+NH4]+	542.21015	222.5
[M+K]+	563.13949	216.5
[M+H-H2O]+	507.17359	211.2
[M+HCOO]-	569.17453	214.3
[M+CH3COO]-	583.19018	240.8
[M+Na-2H]-	545.15100	223.0
[M]+	524.17578	218.7
[M]-	524.17688	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.18361

218.1

[M+Na]+

547.16555

222.7

[M-H]-

523.16905

217.0

[M+NH4]+

542.21015

222.5

[M+K]+

563.13949

216.5

[M+H-H2O]+

507.17359

211.2

[M+HCOO]-

569.17453

214.3

[M+CH3COO]-

583.19018

240.8

[M+Na-2H]-

545.15100

223.0

[M]+

524.17578

218.7

[M]-

524.17688

218.7

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

N-[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-2-aza-bicyclo[4.4.0]dec-4-en-4-yl]-1,1-dioxo-1,4-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe