PubChemLite - Schembl3746167 (C23H30N4O6S2)

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)C4CCC4)CCC5CC5

InChI

InChI=1S/C23H30N4O6S2/c1-23(11-10-14-6-7-14)13-27(16-4-3-5-16)22(29)19(20(23)28)21-24-17-9-8-15(25-34(2,30)31)12-18(17)35(32,33)26-21/h8-9,12,14,16,25,28H,3-7,10-11,13H2,1-2H3,(H,24,26)

InChIKey

NIHDVGGBIUGAPI-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclobutyl-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]+	523.16798	214.8
[M+Na]+	545.14992	217.7
[M-H]-	521.15342	217.7
[M+NH4]+	540.19452	209.1
[M+K]+	561.12386	214.8
[M+H-H2O]+	505.15796	202.2
[M+HCOO]-	567.15890	213.6
[M+CH3COO]-	581.17455	240.9
[M+Na-2H]-	543.13537	216.0
[M]+	522.16015	225.6
[M]-	522.16125	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.16798

214.8

[M+Na]+

545.14992

217.7

[M-H]-

521.15342

217.7

[M+NH4]+

540.19452

209.1

[M+K]+

561.12386

214.8

[M+H-H2O]+

505.15796

202.2

[M+HCOO]-

567.15890

213.6

[M+CH3COO]-

581.17455

240.9

[M+Na-2H]-

543.13537

216.0

[M]+

522.16015

225.6

[M]-

522.16125

225.6

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

Schembl3746167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe