| SpectraBase Compound ID | BWaJ9NAJ0FX |
|---|---|
| InChI | InChI=1S/C20H26N2O/c1-3-19-9-8-16-20(13-6-4-5-7-14(13)21(16)2)10-11-22(18(19)20)12-15-17(19)23-15/h4-7,15-18H,3,8-12H2,1-2H3/t15-,16?,17-,18?,19-,20?/m1/s1 |
| InChIKey | MCOCUHRVJGWOJQ-RHIFZAKZSA-N |
| Mol Weight | 310.44 g/mol |
| Molecular Formula | C20H26N2O |
| Exact Mass | 310.204513 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6Mrrz1zslU4 |
|---|---|
| Name | (+)-hecubine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 310.204513464 u |
| Formula | C20H26N2O |
| InChI | InChI=1S/C20H26N2O/c1-3-19-9-8-16-20(13-6-4-5-7-14(13)21(16)2)10-11-22(18(19)20)12-15-17(19)23-15/h4-7,15-18H,3,8-12H2,1-2H3/t15-,16?,17-,18?,19-,20?/m1/s1 |
| InChIKey | MCOCUHRVJGWOJQ-RHIFZAKZSA-N |
| Molecular Weight | 310.441 g/mol |
| SMILES | C123C4[C@]([C@@]5(O[C@@]5(CN4CC1)[H])[H])(CC)CCC3N(C)C1=C2C=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.906908 |