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

Structural Information

Molecular Formula

SMILES

CCC(C)[C@H]1C(=C(C(=O)N1CCC(C)C)C2=NS(=O)(=O)C3=CC=CC=C3N2)O

InChI

InChI=1S/C20H27N3O4S/c1-5-13(4)17-18(24)16(20(25)23(17)11-10-12(2)3)19-21-14-8-6-7-9-15(14)28(26,27)22-19/h6-9,12-13,17,24H,5,10-11H2,1-4H3,(H,21,22)/t13?,17-/m0/s1

InChIKey

QRWPKFNVFNITAR-RUINGEJQSA-N

Compound name

(2S)-2-butan-2-yl-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-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	194.1
[M+Na]+	428.16146	202.4
[M-H]-	404.16496	195.5
[M+NH4]+	423.20606	205.4
[M+K]+	444.13540	196.6
[M+H-H2O]+	388.16950	187.4
[M+HCOO]-	450.17044	201.5
[M+CH3COO]-	464.18609	219.8
[M+Na-2H]-	426.14691	190.3
[M]+	405.17169	197.8
[M]-	405.17279	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.17952

194.1

[M+Na]+

428.16146

202.4

[M-H]-

404.16496

195.5

[M+NH4]+

423.20606

205.4

[M+K]+

444.13540

196.6

[M+H-H2O]+

388.16950

187.4

[M+HCOO]-

450.17044

201.5

[M+CH3COO]-

464.18609

219.8

[M+Na-2H]-

426.14691

190.3

[M]+

405.17169

197.8

[M]-

405.17279

197.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe