PubChemLite - (5s)-3-(1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-3-yl)-4-hydroxy-1-isopentyl-5-isopropyl-5-methyl-pyrrol-2-one (C20H27N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C([C@]1(C)C(C)C)O)C2=NS(=O)(=O)C3=CC=CC=C3N2

InChI

InChI=1S/C20H27N3O4S/c1-12(2)10-11-23-19(25)16(17(24)20(23,5)13(3)4)18-21-14-8-6-7-9-15(14)28(26,27)22-18/h6-9,12-13,24H,10-11H2,1-5H3,(H,21,22)/t20-/m0/s1

InChIKey

AWIUSAMAJRIXOC-FQEVSTJZSA-N

Compound name

(5S)-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-5-methyl-1-(3-methylbutyl)-5-propan-2-ylpyrrol-2-one

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]+	406.17952	191.2
[M+Na]+	428.16146	200.3
[M-H]-	404.16496	192.8
[M+NH4]+	423.20606	204.5
[M+K]+	444.13540	195.1
[M+H-H2O]+	388.16950	185.2
[M+HCOO]-	450.17044	198.6
[M+CH3COO]-	464.18609	219.5
[M+Na-2H]-	426.14691	189.2
[M]+	405.17169	195.4
[M]-	405.17279	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.17952

191.2

[M+Na]+

428.16146

200.3

[M-H]-

404.16496

192.8

[M+NH4]+

423.20606

204.5

[M+K]+

444.13540

195.1

[M+H-H2O]+

388.16950

185.2

[M+HCOO]-

450.17044

198.6

[M+CH3COO]-

464.18609

219.5

[M+Na-2H]-

426.14691

189.2

[M]+

405.17169

195.4

[M]-

405.17279

195.4

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

(5s)-3-(1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-3-yl)-4-hydroxy-1-isopentyl-5-isopropyl-5-methyl-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe