| SpectraBase Compound ID | 8Cd3Dmv1zJG |
|---|---|
| InChI | InChI=1S/C23H30FN3O2/c24-14-18(28)4-3-7-27-20-6-2-1-5-19(20)21(26-27)22(29)25-23-11-15-8-16(12-23)10-17(9-15)13-23/h1-2,5-6,15-18,28H,3-4,7-14H2,(H,25,29)/t15-,16+,17-,18?,23- |
| InChIKey | BOGHQNVNYXAOJR-ZEPPPVFGSA-N |
| Mol Weight | 399.51 g/mol |
| Molecular Formula | C23H30FN3O2 |
| Exact Mass | 399.232205 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J4Ekpvv4sCU |
|---|---|
| Name | 5-Fluoro-AKB48 N-(5-hydroxypentyl) metabolite |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 399.232205379 u |
| Formula | C23H30FN3O2 |
| InChI | InChI=1S/C23H30FN3O2/c24-14-18(28)4-3-7-27-20-6-2-1-5-19(20)21(26-27)22(29)25-23-11-15-8-16(12-23)10-17(9-15)13-23/h1-2,5-6,15-18,28H,3-4,7-14H2,(H,25,29)/t15-,16+,17-,18?,23- |
| InChIKey | BOGHQNVNYXAOJR-ZEPPPVFGSA-N |
| Molecular Weight | 399.510 g/mol |
| SMILES | C(NC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])(=O)C=1C2=C(C=CC=C2)N(N1)CCCC(CF)O |