Metabolite Cyproheptadine N-glucuronide
- Name
- Cyproheptadine N-glucuronide
- Description
- Not Available
- Structure
Structure for Cyproheptadine N-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 464.537
Monoisotopic: 464.20676411 - Chemical Formula
- C27H30NO6
- InChI Key
- CQLKKFODLDAYGC-HEXNFIEUSA-O
- InChI
- InChI=1S/C27H29NO6/c1-28(26-24(31)22(29)23(30)25(34-26)27(32)33)14-12-18(13-15-28)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,22-26,29-31H,12-15H2,1H3/p+1/t22-,23-,24+,25-,26+/m0/s1
- IUPAC Name
- 1-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}piperidin-1-ium
- SMILES
- C[N+]1(CCC(CC1)=C1C2=CC=CC=C2C=CC2=C1C=CC=C2)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.0353 predictedDeepCCS 1.0 (2019) [M+H]+ 195.86018 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.97057 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 168527
- Predicted Properties
Property Value Source logP -1.9 Chemaxon pKa (Strongest Acidic) 3.37 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 107.22 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 148.62 m3·mol-1 Chemaxon Polarizability 49.91 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon