SpectraBase Spectrum ID |
7a5kz5DXaRy |
Name |
[(S)-Ahpc] (1R,2R)-chda [(S)-(4-acetyl-5-hydroxy[2.2]phracyclophane) cyclohexanediamine] |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
362.235813593 u |
Formula |
C24H30N2O |
InChI |
InChI=1S/C24H30N2O/c1-16(26-22-8-3-2-7-21(22)25)23-19-11-9-17-5-4-6-18(15-17)10-12-20(14-13-19)24(23)27/h4-6,13-15,21-22,27H,2-3,7-12,25H2,1H3/b26-16+/t21-,22-/m1/s1 |
InChIKey |
ALGAEYLRUWLKRN-KWZPGYENSA-N |
Molecular Weight |
362.517 g/mol |
SMILES |
C=1(\C(=N\[C@]2([C@](N)(CCCC2)[H])[H])C)C(=C2CCC=3C=CC=C(C3)CCC1C=C2)O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.877236 |