| SpectraBase Compound ID | CNfDlOocezQ |
|---|---|
| InChI | InChI=1S/C25H32O13/c1-13(26)33-12-20-22(34-14(2)27)23(35-15(3)28)24(36-16(4)29)25(38-20)37-19-11-18(31-5)9-7-17(19)8-10-21(30)32-6/h7,9,11,20,22-25H,8,10,12H2,1-6H3/t20-,22-,23+,24-,25-/m1/s1 |
| InChIKey | JPTFTPIAIHOHIP-PRDVQWLOSA-N |
| Mol Weight | 540.5 g/mol |
| Molecular Formula | C25H32O13 |
| Exact Mass | 540.184291 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JtMb41oqpfR |
|---|---|
| Name | Methyl-2-o-beta-D-glucopyranosyloxy-4-methoxybenzenepropanoate-tetraacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 540.184291077 u |
| Formula | C25H32O13 |
| InChI | InChI=1S/C25H32O13/c1-13(26)33-12-20-22(34-14(2)27)23(35-15(3)28)24(36-16(4)29)25(38-20)37-19-11-18(31-5)9-7-17(19)8-10-21(30)32-6/h7,9,11,20,22-25H,8,10,12H2,1-6H3/t20-,22-,23+,24-,25-/m1/s1 |
| InChIKey | JPTFTPIAIHOHIP-PRDVQWLOSA-N |
| Molecular Weight | 540.518 g/mol |
| SMILES | COC(=O)CCC1=C(C=C(OC)C=C1)O[C@@]1(O[C@@]([C@]([C@@]([C@]1(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])(COC(=O)C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.958691 |