| SpectraBase Compound ID | GHD34ddQMHS |
|---|---|
| InChI | InChI=1S/C33H42O16/c1-9-10-23-11-13-24(14-12-23)48-33-31(47-22(8)39)29(45-20(6)37)27(43-18(4)35)25(49-33)15-40-32-30(46-21(7)38)28(44-19(5)36)26(16(2)41-32)42-17(3)34/h9,11-14,16,25-33H,1,10,15H2,2-8H3/t16-,25+,26-,27+,28+,29-,30+,31+,32+,33+/m0/s1 |
| InChIKey | XONIVCNMQKJPAR-QNDBBMQASA-N |
| Mol Weight | 694.7 g/mol |
| Molecular Formula | C33H42O16 |
| Exact Mass | 694.247285 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FMIdIxctNJp |
|---|---|
| Name | Lusitanicoside, hexaacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 694.247285256 u |
| Formula | C33H42O16 |
| InChI | InChI=1S/C33H42O16/c1-9-10-23-11-13-24(14-12-23)48-33-31(47-22(8)39)29(45-20(6)37)27(43-18(4)35)25(49-33)15-40-32-30(46-21(7)38)28(44-19(5)36)26(16(2)41-32)42-17(3)34/h9,11-14,16,25-33H,1,10,15H2,2-8H3/t16-,25+,26-,27+,28+,29-,30+,31+,32+,33+/m0/s1 |
| InChIKey | XONIVCNMQKJPAR-QNDBBMQASA-N |
| Molecular Weight | 694.683 g/mol |
| SMILES | [C@@]1(OC2=CC=C(C=C2)CC=C)([C@](OC(=O)C)([C@@](OC(=O)C)([C@](OC(=O)C)([C@](O1)(CO[C@@]1(O[C@@](C)([C@](OC(=O)C)([C@@](OC(=O)C)([C@]1(OC(=O)C)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.973553 |