| SpectraBase Compound ID | 4IgDkCmCeiD |
|---|---|
| InChI | InChI=1S/C31H38O17/c1-15(32)39-12-22-25(42-16(2)33)26(43-17(3)34)23(13-40-22)47-31-29(46-20(6)37)28(45-19(5)36)27(44-18(4)35)24(48-31)14-41-30(38)21-10-8-7-9-11-21/h7-11,22-29,31H,12-14H2,1-6H3/t22-,23+,24-,25-,26-,27+,28+,29-,31+/m1/s1 |
| InChIKey | VFDHYVWPKSKWBE-NDAFUNMDSA-N |
| Mol Weight | 682.6 g/mol |
| Molecular Formula | C31H38O17 |
| Exact Mass | 682.2109 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ITiTKfLRCS6 |
|---|---|
| Name | Polygalatenoside A, 6ac derivative |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 682.210899747 u |
| Formula | C31H38O17 |
| InChI | InChI=1S/C31H38O17/c1-15(32)39-12-22-25(42-16(2)33)26(43-17(3)34)23(13-40-22)47-31-29(46-20(6)37)28(45-19(5)36)27(44-18(4)35)24(48-31)14-41-30(38)21-10-8-7-9-11-21/h7-11,22-29,31H,12-14H2,1-6H3/t22-,23+,24-,25-,26-,27+,28+,29-,31+/m1/s1 |
| InChIKey | VFDHYVWPKSKWBE-NDAFUNMDSA-N |
| Molecular Weight | 682.628 g/mol |
| SMILES | C1[C@](O[C@@]2([C@](OC(=O)C)([C@@](OC(=O)C)([C@@](OC(=O)C)([C@](O2)(COC(C2=CC=CC=C2)=O)[H])[H])[H])[H])[H])([C@@](OC(=O)C)([C@](OC(=O)C)([C@](O1)(COC(=O)C)[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.980725 |