| SpectraBase Compound ID | I4aKBNqLhns |
|---|---|
| InChI | InChI=1S/C24H28FN3O3/c1-15(2)31-23(30)21(24(3,4)5)26-22(29)20-18-8-6-7-9-19(18)28(27-20)14-16-10-12-17(25)13-11-16/h6-13,15,21H,14H2,1-5H3,(H,26,29)/t21-/m0/s1 |
| InChIKey | PGZWSBQXIISUMA-NRFANRHFSA-N |
| Mol Weight | 425.5 g/mol |
| Molecular Formula | C24H28FN3O3 |
| Exact Mass | 425.21147 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KoWPR5pYU13 |
|---|---|
| Name | Idmb-fubinaca |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 425.211469934 u |
| Formula | C24H28FN3O3 |
| InChI | InChI=1S/C24H28FN3O3/c1-15(2)31-23(30)21(24(3,4)5)26-22(29)20-18-8-6-7-9-19(18)28(27-20)14-16-10-12-17(25)13-11-16/h6-13,15,21H,14H2,1-5H3,(H,26,29)/t21-/m0/s1 |
| InChIKey | PGZWSBQXIISUMA-NRFANRHFSA-N |
| Molecular Weight | 425.504 g/mol |
| SMILES | [C@](NC(C=1C2=C(N(N1)CC1=CC=C(C=C1)F)C=CC=C2)=O)(C(C)(C)C)(C(OC(C)C)=O)[H] |