| SpectraBase Compound ID | Bnx2Jnjsq7N |
|---|---|
| InChI | InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1 |
| InChIKey | JLVNEHKORQFVQJ-PYIJOLGTSA-N |
| Mol Weight | 343.42 g/mol |
| Molecular Formula | C20H25NO4 |
| Exact Mass | 343.178358 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2sEyyTXuWjg |
|---|---|
| Name | 6-beta-Naltrexol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 343.178358285 u |
| Formula | C20H25NO4 |
| InChI | InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1 |
| InChIKey | JLVNEHKORQFVQJ-PYIJOLGTSA-N |
| Molecular Weight | 343.423 g/mol |
| SMILES | [C@@]12(OC3=C4C(C[C@@]5([C@@]([C@]24CCN5CC2CC2)(CC[C@]1(O)[H])O)[H])=CC=C3O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.816525 |