Metabolite Arbidol M3-1 metabolite
- Name
- Arbidol M3-1 metabolite
- Description
- Not Available
- Structure
Structure for Arbidol M3-1 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 588.46
Monoisotopic: 587.016295 - Chemical Formula
- C22H24BrN2O8S2
- InChI Key
- VNRYFLUJXGKPRZ-UHFFFAOYSA-M
- InChI
- InChI=1S/C22H25BrN2O8S2/c1-5-32-22(26)20-18(13-34(27,28)14-9-7-6-8-10-14)25(4)17-11-16(23)21(33-35(29,30)31)15(19(17)20)12-24(2)3/h6-11H,5,12-13H2,1-4H3,(H,29,30,31)/p-1
- IUPAC Name
- 2-[(benzenesulfonyl)methyl]-6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-1-methyl-1H-indol-5-yl sulfate
- SMILES
- CCOC(=O)C1=C(CS(=O)(=O)C2=CC=CC=C2)N(C)C2=CC(Br)=C(OS([O-])(=O)=O)C(CN(C)C)=C12
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 210.39938 predictedDeepCCS 1.0 (2019) [M-H]- 210.39938 predictedDeepCCS 1.0 (2019) [M-H]- 210.39938 predictedDeepCCS 1.0 (2019) [M-H]- 210.39938 predictedDeepCCS 1.0 (2019) [M-H]- 210.39938 predictedDeepCCS 1.0 (2019) [M-H]- 210.39938 predictedDeepCCS 1.0 (2019) [M-H]- 210.39938 predictedDeepCCS 1.0 (2019) [M-H]- 210.39938 predictedDeepCCS 1.0 (2019) [M+H]+ 212.79497 predictedDeepCCS 1.0 (2019) [M+H]+ 212.79497 predictedDeepCCS 1.0 (2019) [M+H]+ 212.79497 predictedDeepCCS 1.0 (2019) [M+H]+ 212.79497 predictedDeepCCS 1.0 (2019) [M+H]+ 212.79497 predictedDeepCCS 1.0 (2019) [M+H]+ 212.79497 predictedDeepCCS 1.0 (2019) [M+H]+ 212.79497 predictedDeepCCS 1.0 (2019) [M+H]+ 212.79497 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.0021 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.0021 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.0021 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.0021 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.0021 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.0021 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.0021 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.0021 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0533 mg/mL ALOGPS logP 3 ALOGPS logP 1.75 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) -2.4 Chemaxon pKa (Strongest Basic) 7.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 135.04 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 133.83 m3·mol-1 Chemaxon Polarizability 53.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon