PubChemLite - Schembl3738867 (C21H28N4O6S2)

Structural Information

Molecular Formula

SMILES

CCCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CCC4)C

InChI

InChI=1S/C21H28N4O6S2/c1-4-10-21(2)12-25(14-6-5-7-14)20(27)17(18(21)26)19-22-15-9-8-13(23-32(3,28)29)11-16(15)33(30,31)24-19/h8-9,11,14,23,26H,4-7,10,12H2,1-3H3,(H,22,24)

InChIKey

ALMOJACYXBIQAF-UHFFFAOYSA-N

Compound name

N-[3-(1-cyclobutyl-4-hydroxy-3-methyl-6-oxo-3-propyl-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]+	497.15230	209.4
[M+Na]+	519.13424	212.2
[M-H]-	495.13774	210.0
[M+NH4]+	514.17884	208.9
[M+K]+	535.10818	209.6
[M+H-H2O]+	479.14228	195.5
[M+HCOO]-	541.14322	208.4
[M+CH3COO]-	555.15887	236.0
[M+Na-2H]-	517.11969	211.5
[M]+	496.14447	218.7
[M]-	496.14557	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.15230

209.4

[M+Na]+

519.13424

212.2

[M-H]-

495.13774

210.0

[M+NH4]+

514.17884

208.9

[M+K]+

535.10818

209.6

[M+H-H2O]+

479.14228

195.5

[M+HCOO]-

541.14322

208.4

[M+CH3COO]-

555.15887

236.0

[M+Na-2H]-

517.11969

211.5

[M]+

496.14447

218.7

[M]-

496.14557

218.7

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

Schembl3738867

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe