PubChemLite - Schembl3748292 (C24H32N4O6S2)

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)C4CCCC4)CCC5CC5

InChI

InChI=1S/C24H32N4O6S2/c1-24(12-11-15-7-8-15)14-28(17-5-3-4-6-17)23(30)20(21(24)29)22-25-18-10-9-16(26-35(2,31)32)13-19(18)36(33,34)27-22/h9-10,13,15,17,26,29H,3-8,11-12,14H2,1-2H3,(H,25,27)

InChIKey

ZYXABLXGQHYMMC-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclopentyl-3-(2-cyclopropylethyl)-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]+	537.18361	216.4
[M+Na]+	559.16555	222.8
[M-H]-	535.16905	221.2
[M+NH4]+	554.21015	218.6
[M+K]+	575.13949	216.3
[M+H-H2O]+	519.17359	212.0
[M+HCOO]-	581.17453	216.8
[M+CH3COO]-	595.19018	240.4
[M+Na-2H]-	557.15100	217.6
[M]+	536.17578	219.8
[M]-	536.17688	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.18361

216.4

[M+Na]+

559.16555

222.8

[M-H]-

535.16905

221.2

[M+NH4]+

554.21015

218.6

[M+K]+

575.13949

216.3

[M+H-H2O]+

519.17359

212.0

[M+HCOO]-

581.17453

216.8

[M+CH3COO]-

595.19018

240.4

[M+Na-2H]-

557.15100

217.6

[M]+

536.17578

219.8

[M]-

536.17688

219.8

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

Schembl3748292

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe