| SpectraBase Compound ID | 23iIlQKGdrA |
|---|---|
| InChI | InChI=1S/C28H46O11/c1-18(9-10-19-11-13-20(30-3)14-12-19)38-26-24(33-6)23(32-5)22(31-4)21(39-26)15-36-27-25(34-7)28(35-8,16-29-2)17-37-27/h11-14,18,21-27H,9-10,15-17H2,1-8H3/t18-,21-,22-,23+,24-,25+,26-,27-,28-/m1/s1 |
| InChIKey | KVGDFCDHDIDWSR-DMDXSKPISA-N |
| Mol Weight | 558.7 g/mol |
| Molecular Formula | C28H46O11 |
| Exact Mass | 558.304012 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2O8zolsdaRP |
|---|---|
| Name | Apiosylrhododendrin, heptakis-methyl ether |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 558.304012290 u |
| Formula | C28H46O11 |
| InChI | InChI=1S/C28H46O11/c1-18(9-10-19-11-13-20(30-3)14-12-19)38-26-24(33-6)23(32-5)22(31-4)21(39-26)15-36-27-25(34-7)28(35-8,16-29-2)17-37-27/h11-14,18,21-27H,9-10,15-17H2,1-8H3/t18-,21-,22-,23+,24-,25+,26-,27-,28-/m1/s1 |
| InChIKey | KVGDFCDHDIDWSR-DMDXSKPISA-N |
| Molecular Weight | 558.665 g/mol |
| SMILES | [C@]1(O[C@]([C@@]([C@]([C@@]1(OC)[H])(OC)[H])(OC)[H])(O[C@](C)(CCC1=CC=C(C=C1)OC)[H])[H])(CO[C@@]1(OC[C@]([C@]1(OC)[H])(OC)COC)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.847634 |