Metabolite N-desmethyl olopatadine
- Name
- N-desmethyl olopatadine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- B32K679JBG
- CAS number
- Not Available
- Weight
- Average: 323.3856
Monoisotopic: 323.152143543 - Chemical Formula
- C20H21NO3
- InChI Key
- VQMJUHOJPCPUAM-IDUWFGFVSA-N
- InChI
- InChI=1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-
- IUPAC Name
- 2-[(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl]acetic acid
- SMILES
- CNCC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
- Reactions
- Olopatadine N-desmethyl olopatadine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.6579164 predictedDarkChem Lite v0.1.0 [M-H]- 193.6420582 predictedDarkChem Lite v0.1.0 [M-H]- 183.79173 predictedDeepCCS 1.0 (2019) [M+H]+ 194.3736164 predictedDarkChem Lite v0.1.0 [M+H]+ 194.1903582 predictedDarkChem Lite v0.1.0 [M+H]+ 186.25865 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.3682164 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.8380582 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.98006 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060846
- ChemSpider
- 30778597
- ChEBI
- 190829
- ZINC
- ZINC000065739985
- Predicted Properties
Property Value Source Water Solubility 0.00384 mg/mL ALOGPS logP 1.5 ALOGPS logP 0.62 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 3.78 Chemaxon pKa (Strongest Basic) 10.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.56 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 104.26 m3·mol-1 Chemaxon Polarizability 35.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon