| SpectraBase Compound ID | 9DgAccBHN5Q |
|---|---|
| InChI | InChI=1S/C18H25FN4O3/c1-11(2)15(17(20)25)21-18(26)16-13-7-3-4-8-14(13)23(22-16)9-5-6-12(24)10-19/h3-4,7-8,11-12,15,24H,5-6,9-10H2,1-2H3,(H2,20,25)(H,21,26)/t12?,15-/m1/s1 |
| InChIKey | IEYDKWLGOBQFKU-UHFFFAOYSA-N |
| Mol Weight | 364.42 g/mol |
| Molecular Formula | C18H25FN4O3 |
| Exact Mass | 364.191069 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5HhoG9UC0bK |
|---|---|
| Name | 5-Fluoro-ab-pinaca N-(4-hydroxypentyl) metabolite |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 364.191068841 u |
| Formula | C18H25FN4O3 |
| InChI | InChI=1S/C18H25FN4O3/c1-11(2)15(17(20)25)21-18(26)16-13-7-3-4-8-14(13)23(22-16)9-5-6-12(24)10-19/h3-4,7-8,11-12,15,24H,5-6,9-10H2,1-2H3,(H2,20,25)(H,21,26) |
| InChIKey | IEYDKWLGOBQFKU-UHFFFAOYSA-N |
| Molecular Weight | 364.421 g/mol |
| SMILES | C1=C2C(=CC=C1)N(N=C2C(N[C@](C(C)C)(C(N)=O)[H])=O)CCCC(CF)O |