PubChemLite - Schembl7264913 (C22H23N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1[C@H](C(=C(C1=O)C2=NS(=O)(=O)C3=CC=CC=C3N2)O)C4=CC=CC=C4

InChI

InChI=1S/C22H23N3O4S/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/h3-11,14,19,26H,12-13H2,1-2H3,(H,23,24)/t19-/m0/s1

InChIKey

NNTRGHCGNPPWNW-IBGZPJMESA-N

Compound name

(2S)-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-phenyl-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]+	426.14821	199.8
[M+Na]+	448.13015	208.8
[M-H]-	424.13365	204.6
[M+NH4]+	443.17475	209.7
[M+K]+	464.10409	201.7
[M+H-H2O]+	408.13819	191.2
[M+HCOO]-	470.13913	208.9
[M+CH3COO]-	484.15478	207.8
[M+Na-2H]-	446.11560	197.9
[M]+	425.14038	202.0
[M]-	425.14148	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.14821

199.8

[M+Na]+

448.13015

208.8

[M-H]-

424.13365

204.6

[M+NH4]+

443.17475

209.7

[M+K]+

464.10409

201.7

[M+H-H2O]+

408.13819

191.2

[M+HCOO]-

470.13913

208.9

[M+CH3COO]-

484.15478

207.8

[M+Na-2H]-

446.11560

197.9

[M]+

425.14038

202.0

[M]-

425.14148

202.0

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

Schembl7264913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe