PubChemLite - Mimopezil (C23H23ClN2O3)

Structural Information

Molecular Formula

SMILES

C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N=CC4=C(C(=CC(=C4)Cl)OC)O)C=CC(=O)N3

InChI

InChI=1S/C23H23ClN2O3/c1-4-17-14-7-13(2)11-23(17,18-5-6-21(27)26-19(18)9-14)25-12-15-8-16(24)10-20(29-3)22(15)28/h4-8,10,12,14,28H,9,11H2,1-3H3,(H,26,27)/b17-4+,25-12?/t14-,23+/m0/s1

InChIKey

UYRWZANUXPUEPQ-OWNLDCJBSA-N

Compound name

(1R,9R,13E)-1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-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]+	411.14698	197.5
[M+Na]+	433.12892	207.5
[M-H]-	409.13242	201.8
[M+NH4]+	428.17352	211.9
[M+K]+	449.10286	199.3
[M+H-H2O]+	393.13696	189.1
[M+HCOO]-	455.13790	208.1
[M+CH3COO]-	469.15355	206.4
[M+Na-2H]-	431.11437	200.8
[M]+	410.13915	200.2
[M]-	410.14025	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.14698

197.5

[M+Na]+

433.12892

207.5

[M-H]-

409.13242

201.8

[M+NH4]+

428.17352

211.9

[M+K]+

449.10286

199.3

[M+H-H2O]+

393.13696

189.1

[M+HCOO]-

455.13790

208.1

[M+CH3COO]-

469.15355

206.4

[M+Na-2H]-

431.11437

200.8

[M]+

410.13915

200.2

[M]-

410.14025

200.2

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

Mimopezil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe