PubChemLite - Schembl7266208 (C22H29N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1[C@H](C(=C(C1=O)C2=NS(=O)(=O)C3=CC=CC=C3N2)O)C4CCCCC4

InChI

InChI=1S/C22H29N3O4S/c1-14(2)12-13-25-19(15-8-4-3-5-9-15)20(26)18(22(25)27)21-23-16-10-6-7-11-17(16)30(28,29)24-21/h6-7,10-11,14-15,19,26H,3-5,8-9,12-13H2,1-2H3,(H,23,24)/t19-/m0/s1

InChIKey

HZSCSDGITKQGNJ-IBGZPJMESA-N

Compound name

(2S)-2-cyclohexyl-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]+	432.19515	202.1
[M+Na]+	454.17709	208.1
[M-H]-	430.18059	205.4
[M+NH4]+	449.22169	211.5
[M+K]+	470.15103	201.6
[M+H-H2O]+	414.18513	193.7
[M+HCOO]-	476.18607	206.9
[M+CH3COO]-	490.20172	208.5
[M+Na-2H]-	452.16254	197.5
[M]+	431.18732	200.2
[M]-	431.18842	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.19515

202.1

[M+Na]+

454.17709

208.1

[M-H]-

430.18059

205.4

[M+NH4]+

449.22169

211.5

[M+K]+

470.15103

201.6

[M+H-H2O]+

414.18513

193.7

[M+HCOO]-

476.18607

206.9

[M+CH3COO]-

490.20172

208.5

[M+Na-2H]-

452.16254

197.5

[M]+

431.18732

200.2

[M]-

431.18842

200.2

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

Schembl7266208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe