PubChemLite - Schembl3742533 (C23H32N4O6S2)

Structural Information

Molecular Formula

SMILES

CC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CC4)CCC(C)(C)C

InChI

InChI=1S/C23H32N4O6S2/c1-22(2,3)10-11-23(4)13-27(15-7-8-15)21(29)18(19(23)28)20-24-16-9-6-14(25-34(5,30)31)12-17(16)35(32,33)26-20/h6,9,12,15,25,28H,7-8,10-11,13H2,1-5H3,(H,24,26)

InChIKey

QVVASGCIHVPYBO-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclopropyl-3-(3,3-dimethylbutyl)-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-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	218.3
[M+Na]+	547.16555	225.0
[M-H]-	523.16905	220.1
[M+NH4]+	542.21015	219.4
[M+K]+	563.13949	218.6
[M+H-H2O]+	507.17359	213.2
[M+HCOO]-	569.17453	217.6
[M+CH3COO]-	583.19018	240.5
[M+Na-2H]-	545.15100	222.7
[M]+	524.17578	224.1
[M]-	524.17688	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.18361

218.3

[M+Na]+

547.16555

225.0

[M-H]-

523.16905

220.1

[M+NH4]+

542.21015

219.4

[M+K]+

563.13949

218.6

[M+H-H2O]+

507.17359

213.2

[M+HCOO]-

569.17453

217.6

[M+CH3COO]-

583.19018

240.5

[M+Na-2H]-

545.15100

222.7

[M]+

524.17578

224.1

[M]-

524.17688

224.1

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

Schembl3742533

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe