Metabolite Metabolite M6
- Name
- Metabolite M6
- Description
- Not Available
- Structure
Structure for Metabolite M6
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 522.6789
Monoisotopic: 522.320605852 - Chemical Formula
- C30H42N4O4
- InChI Key
- MKMGKCALCCOODL-GVPWJHIJSA-N
- InChI
- InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)/t22-,23+,25-,26+,27-/m1/s1
- IUPAC Name
- (2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butylpiperazine-2-carboximidic acid
- SMILES
- CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@H]1[C@@H](O)CC2=CC=CC=C12
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 237.6906642 predictedDarkChem Lite v0.1.0 [M-H]- 216.15202 predictedDeepCCS 1.0 (2019) [M+H]+ 238.7109642 predictedDarkChem Lite v0.1.0 [M+H]+ 217.97691 predictedDeepCCS 1.0 (2019) [M+Na]+ 238.2022642 predictedDarkChem Lite v0.1.0 [M+Na]+ 223.58275 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061034
- ChemSpider
- 35031833
- ChEBI
- 176211
- ZINC
- ZINC000095618821
- Predicted Properties
Property Value Source Water Solubility 0.0265 mg/mL ALOGPS logP 2.08 ALOGPS logP 0.58 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 2.91 Chemaxon pKa (Strongest Basic) 9.18 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 120.91 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 149.19 m3·mol-1 Chemaxon Polarizability 58.02 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon