| SpectraBase Spectrum ID |
LSSjd2Y43nf |
| Name |
(1R,6R,9S)-6-Hydroxycaryophyllenyl (S)-6-hydroxystearate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
502.438595725 u |
| Formula |
C33H58O3 |
| InChI |
InChI=1S/C33H58O3/c1-6-7-8-9-10-11-12-13-14-15-18-28(34)19-16-17-20-32(35)36-29-23-26(2)21-22-31-30(27(3)24-29)25-33(31,4)5/h23,28-31,34H,3,6-22,24-25H2,1-2,4-5H3/b26-23+/t28-,29-,30+,31+/m0/s1 |
| InChIKey |
JNFCABWMLDVFRS-IKVVUUIKSA-N |
| Molecular Weight |
502.824 g/mol |
| SMILES |
[C@@]12(C(C[C@](\C=C\(CC[C@@]2([H])C(C1)(C)C)C)(OC(=O)CCCC[C@@](O)(CCCCCCCCCCCC)[H])[H])=C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.846147 |
