| SpectraBase Spectrum ID |
5axPtDPflkf |
| Name |
(2S,3S,4ar,5R,8as,5'S)-oct-A-2,4-Dienoic acid 5-(5-hydroxyoctyl)-2-methyldecahydroquinolin-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
419.339944310 u |
| Formula |
C26H45NO3 |
| InChI |
InChI=1S/C26H45NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h7-9,18,20-25,27-28H,4-6,10-17,19H2,1-3H3/b8-7+,18-9+/t20-,21+,22-,23+,24-,25-/m0/s1 |
| InChIKey |
RLTXIRPCJHXWEP-WIWQNKIDSA-N |
| Molecular Weight |
419.650 g/mol |
| SMILES |
[C@@]12(N[C@]([C@](C[C@@]2([C@](CCCC[C@@](O)(CCC)[H])(CCC1)[H])[H])(OC(\C=C\C=C\CCC)=O)[H])(C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.910726 |
