PubChemLite - Schembl3750243 (C23H32N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CCCC4

InChI

InChI=1S/C23H32N4O6S2/c1-14(2)8-9-15-13-27(17-6-4-5-7-17)23(29)20(21(15)28)22-24-18-11-10-16(25-34(3,30)31)12-19(18)35(32,33)26-22/h10-12,14-15,17,25,28H,4-9,13H2,1-3H3,(H,24,26)

InChIKey

DBZZSGYNYUOAMB-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclopentyl-4-hydroxy-3-(3-methylbutyl)-6-oxo-2,3-dihydropyridin-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	217.0
[M+Na]+	547.16555	221.6
[M-H]-	523.16905	219.3
[M+NH4]+	542.21015	222.3
[M+K]+	563.13949	215.4
[M+H-H2O]+	507.17359	210.9
[M+HCOO]-	569.17453	216.6
[M+CH3COO]-	583.19018	239.6
[M+Na-2H]-	545.15100	215.9
[M]+	524.17578	217.6
[M]-	524.17688	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.18361

217.0

[M+Na]+

547.16555

221.6

[M-H]-

523.16905

219.3

[M+NH4]+

542.21015

222.3

[M+K]+

563.13949

215.4

[M+H-H2O]+

507.17359

210.9

[M+HCOO]-

569.17453

216.6

[M+CH3COO]-

583.19018

239.6

[M+Na-2H]-

545.15100

215.9

[M]+

524.17578

217.6

[M]-

524.17688

217.6

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

Schembl3750243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe