Metabolite SR 49498
- Name
- SR 49498
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- SR 49498 / SR-49498
- UNII
- VC4PBS252C
- CAS number
- 748812-53-5
- Weight
- Average: 446.5447
Monoisotopic: 446.243024234 - Chemical Formula
- C25H30N6O2
- InChI Key
- PAKGYCNZUGIDHV-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)
- IUPAC Name
- 1-[(1-hydroxypentylidene)amino]-N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}cyclopentane-1-carboximidic acid
- SMILES
- CCCCC(O)=NC1(CCCC1)C(O)=NCC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
- Reactions
- Irbesartan SR 49498
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 224.5485998 predictedDarkChem Lite v0.1.0 [M-H]- 219.4814998 predictedDarkChem Lite v0.1.0 [M-H]- 201.43468 predictedDeepCCS 1.0 (2019) [M+H]+ 225.7156998 predictedDarkChem Lite v0.1.0 [M+H]+ 220.5976998 predictedDarkChem Lite v0.1.0 [M+H]+ 203.79268 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.5042998 predictedDarkChem Lite v0.1.0 [M+Na]+ 219.6077998 predictedDarkChem Lite v0.1.0 [M+Na]+ 210.51962 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013845
- ChemSpider
- 27524630
- ChEBI
- 177458
- ZINC
- ZINC000067665085
- Predicted Properties
Property Value Source Water Solubility 0.00316 mg/mL ALOGPS logP 3.89 ALOGPS logP 5.4 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 2.61 Chemaxon pKa (Strongest Basic) 4.83 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 119.64 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 140.6 m3·mol-1 Chemaxon Polarizability 49.58 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