| SpectraBase Compound ID | 8RlMxoNcDF8 |
|---|---|
| InChI | InChI=1S/C31H38O18/c1-14(32)42-22-12-40-30(27(46-18(5)36)25(22)44-16(3)34)41-13-23-24(43-15(2)33)26(45-17(4)35)28(47-19(6)37)31(49-23)48-21-11-9-8-10-20(21)29(38)39-7/h8-11,22-28,30-31H,12-13H2,1-7H3/t22-,23-,24-,25+,26+,27-,28-,30+,31-/m1/s1 |
| InChIKey | RJKHZIYPPKXJST-DBHSIBRYSA-N |
| Mol Weight | 698.6 g/mol |
| Molecular Formula | C31H38O18 |
| Exact Mass | 698.205814 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7tQ6WMZhQZP |
|---|---|
| Name | Monotropitin, hexacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 698.205814366 u |
| Formula | C31H38O18 |
| InChI | InChI=1S/C31H38O18/c1-14(32)42-22-12-40-30(27(46-18(5)36)25(22)44-16(3)34)41-13-23-24(43-15(2)33)26(45-17(4)35)28(47-19(6)37)31(49-23)48-21-11-9-8-10-20(21)29(38)39-7/h8-11,22-28,30-31H,12-13H2,1-7H3/t22-,23-,24-,25+,26+,27-,28-,30+,31-/m1/s1 |
| InChIKey | RJKHZIYPPKXJST-DBHSIBRYSA-N |
| SMILES | [C@@]1(OC=2C(C(=O)OC)=CC=CC2)([C@](OC(=O)C)([C@@](OC(=O)C)([C@](OC(=O)C)([C@](O1)(CO[C@]1([C@](OC(C)=O)([C@@](OC(=O)C)([C@](OC(=O)C)(CO1)[H])[H])[H])[H])[H])[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.963979 |