Metabolite Eletriptan N-oxide
- Name
- Eletriptan N-oxide
- Description
- Not Available
- Structure
Structure for Eletriptan N-oxide
- Synonyms
- Not Available
- UNII
- 7RGQ9Y9CLH
- CAS number
- Not Available
- Weight
- Average: 398.518
Monoisotopic: 398.166413398 - Chemical Formula
- C22H26N2O3S
- InChI Key
- QXXCIRSBRHOOJE-PHSANKKPSA-N
- InChI
- InChI=1S/C22H26N2O3S/c1-24(25)12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-28(26,27)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-,24?/m1/s1
- IUPAC Name
- (2R)-2-({5-[2-(benzenesulfonyl)ethyl]-1H-indol-3-yl}methyl)-1-methylpyrrolidin-1-ium-1-olate
- SMILES
- C[N+]1([O-])CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0zi0-9621000000-7ac74d285401e56f390b - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.0735515 predictedDarkChem Lite v0.1.0 [M-H]- 183.55528 predictedDeepCCS 1.0 (2019) [M+H]+ 203.4188515 predictedDarkChem Lite v0.1.0 [M+H]+ 185.9133 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.7814515 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.00644 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060898
- ChemSpider
- 35031812
- ChEBI
- 175976
- ZINC
- ZINC000022058301
- Predicted Properties
Property Value Source Water Solubility 0.000126 mg/mL ALOGPS logP 1.78 ALOGPS logP 2.65 Chemaxon logS -6.5 ALOGPS pKa (Strongest Acidic) 16.37 Chemaxon pKa (Strongest Basic) 4.05 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.99 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 112.99 m3·mol-1 Chemaxon Polarizability 43.65 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon