| SpectraBase Compound ID | CrnIoJwIEJy |
|---|---|
| InChI | InChI=1S/C29H40O14/c1-15-11-22(35)12-28(8,14-38-18(4)31)29(15,36)10-9-16(2)39-27-26(42-21(7)34)25(41-20(6)33)24(40-19(5)32)23(43-27)13-37-17(3)30/h9-11,16,23-27,36H,12-14H2,1-8H3/b10-9+/t16?,23-,24-,25+,26-,27-,28?,29?/m1/s1 |
| InChIKey | XHUFOEPMZLIYOV-BIEVURJQSA-N |
| Mol Weight | 612.6 g/mol |
| Molecular Formula | C29H40O14 |
| Exact Mass | 612.241806 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8DuF9ymxVrf |
|---|---|
| Name | (E)-4-((3-.beta.-D-Glucopyranosyl)oxybut-1-en-1-yl)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethylcyclohex-2-en-1-one, pentaacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 612.241805954 u |
| Formula | C29H40O14 |
| InChI | InChI=1S/C29H40O14/c1-15-11-22(35)12-28(8,14-38-18(4)31)29(15,36)10-9-16(2)39-27-26(42-21(7)34)25(41-20(6)33)24(40-19(5)32)23(43-27)13-37-17(3)30/h9-11,16,23-27,36H,12-14H2,1-8H3/b10-9+/t16?,23-,24-,25+,26-,27-,28?,29?/m1/s1 |
| InChIKey | XHUFOEPMZLIYOV-BIEVURJQSA-N |
| Molecular Weight | 612.625 g/mol |
| SMILES | C1(C=C(C(C(C1)(C)COC(=O)C)(\C=C\C(C)O[C@@]1(O[C@](COC(=O)C)([C@]([C@@]([C@]1(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])[H])[H])O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.827697 |