PubChemLite - E2q6jm4tjx (C19H25N5O5S)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC(=O)C2(CCCNC2=O)COC3=CC=CC4=C3C(=NS(=O)(=O)N4)N

InChI

InChI=1S/C19H25N5O5S/c20-16-15-13(23-30(27,28)24-16)7-3-8-14(15)29-11-19(9-4-10-21-17(19)25)18(26)22-12-5-1-2-6-12/h3,7-8,12,23H,1-2,4-6,9-11H2,(H2,20,24)(H,21,25)(H,22,26)

InChIKey

PPOFUEPYSRYHDN-UHFFFAOYSA-N

Compound name

3-[(4-amino-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-5-yl)oxymethyl]-N-cyclopentyl-2-oxopiperidine-3-carboxamide

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]+	436.16493	194.1
[M+Na]+	458.14687	198.1
[M-H]-	434.15037	196.3
[M+NH4]+	453.19147	203.7
[M+K]+	474.12081	192.8
[M+H-H2O]+	418.15491	186.2
[M+HCOO]-	480.15585	200.5
[M+CH3COO]-	494.17150	199.8
[M+Na-2H]-	456.13232	195.2
[M]+	435.15710	188.4
[M]-	435.15820	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.16493

194.1

[M+Na]+

458.14687

198.1

[M-H]-

434.15037

196.3

[M+NH4]+

453.19147

203.7

[M+K]+

474.12081

192.8

[M+H-H2O]+

418.15491

186.2

[M+HCOO]-

480.15585

200.5

[M+CH3COO]-

494.17150

199.8

[M+Na-2H]-

456.13232

195.2

[M]+

435.15710

188.4

[M]-

435.15820

188.4

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

E2q6jm4tjx

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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