Metabolite Ranolazine M1
- Name
- Ranolazine M1
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 624.68
Monoisotopic: 624.22270523 - Chemical Formula
- C28H38N3O11S
- InChI Key
- KZXOKESKCNQGLA-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H38N3O11S/c1-17-6-5-7-18(2)23(17)29-22(33)15-31-12-10-30(11-13-31)14-19(32)16-39-20-8-3-4-9-21(20)40-28-25(35)26(42-43(37)38)24(34)27(36)41-28/h3-9,19,24-28,32,34-36H,10-16H2,1-2H3,(H,29,33)
- IUPAC Name
- N-(2,6-dimethylphenyl)-2-(4-{3-[2-({4-[(dioxo-lambda6-sulfanylidene)oxo]-3,5,6-trihydroxyoxan-2-yl}oxy)phenoxy]-2-hydroxypropyl}piperazin-1-yl)acetamide
- SMILES
- CC1=CC=CC(C)=C1NC(=O)CN1CCN(CC(O)COC2=CC=CC=C2OC2OC(O)C(O)C([O]=S(=O)=O)C2O)CC1
- Reactions
- Ranolazine RS-88390 (CVT-2514)
- RS-88390 (CVT-2514) Ranolazine M1
- Ranolazine RS-88390 (CVT-2514)
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 218.44057 predictedDeepCCS 1.0 (2019) [M+H]+ 220.83614 predictedDeepCCS 1.0 (2019) [M+Na]+ 226.74867 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.87 mg/mL ALOGPS logP 0.04 ALOGPS logS -2.3 ALOGPS Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 212.47 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 153.62 m3·mol-1 Chemaxon Polarizability 62.31 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon