| SpectraBase Compound ID | 8bR5DgUmiML |
|---|---|
| InChI | InChI=1S/C20H28O13/c1-29-10-4-8(5-21)2-3-9(10)30-19-17(28)15(26)18(12(7-23)32-19)33-20-16(27)14(25)13(24)11(6-22)31-20/h2-5,11-20,22-28H,6-7H2,1H3/t11-,12-,13+,14+,15-,16-,17-,18?,19-,20?/m1/s1 |
| InChIKey | NFRCFLJZVHOKRH-KTVQSMENSA-N |
| Mol Weight | 476.43 g/mol |
| Molecular Formula | C20H28O13 |
| Exact Mass | 476.152991 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Lpos9SuApou |
|---|---|
| Name | Vanillin lactoside |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 476.152990949 u |
| Formula | C20H28O13 |
| InChI | InChI=1S/C20H28O13/c1-29-10-4-8(5-21)2-3-9(10)30-19-17(28)15(26)18(12(7-23)32-19)33-20-16(27)14(25)13(24)11(6-22)31-20/h2-5,11-20,22-28H,6-7H2,1H3/t11-,12-,13+,14+,15-,16-,17-,18?,19-,20?/m1/s1 |
| InChIKey | NFRCFLJZVHOKRH-KTVQSMENSA-N |
| Molecular Weight | 476.431 g/mol |
| SMILES | [C@]1([C@](OC([C@@]([C@]1(O)[H])(O)[H])OC1[C@](O[C@]([C@@]([C@]1(O)[H])(O)[H])(OC1=CC=C(C=C1OC)C=O)[H])(CO)[H])(CO)[H])(O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.903721 |