| SpectraBase Compound ID | BFZg5qe0Tkc |
|---|---|
| InChI | InChI=1S/C29H36O17/c1-14(31)39-12-21-23(37)25(41-16(3)33)26(42-17(4)34)28(43-21)46-29(13-40-15(2)32)27(24(38)20(11-30)45-29)44-22(36)10-7-18-5-8-19(35)9-6-18/h5-10,20-21,23-28,30,35,37-38H,11-13H2,1-4H3/b10-7+/t20?,21-,23-,24?,25+,26-,27?,28-,29?/m1/s1 |
| InChIKey | VQQQOHZYZBIHTQ-CQOXJTFASA-N |
| Mol Weight | 656.6 g/mol |
| Molecular Formula | C29H36O17 |
| Exact Mass | 656.19525 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F1ViObvDMKy |
|---|---|
| Name | 1-o-Acetyl-3-o-p-coumaroyl-.beta.,D-fructofuranosyl 2.3,6-tri-o-acetyl-.alpha.,D-glucopyranoside |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 656.195249682 u |
| Formula | C29H36O17 |
| InChI | InChI=1S/C29H36O17/c1-14(31)39-12-21-23(37)25(41-16(3)33)26(42-17(4)34)28(43-21)46-29(13-40-15(2)32)27(24(38)20(11-30)45-29)44-22(36)10-7-18-5-8-19(35)9-6-18/h5-10,20-21,23-28,30,35,37-38H,11-13H2,1-4H3/b10-7+/t20?,21-,23-,24?,25+,26-,27?,28-,29?/m1/s1 |
| InChIKey | VQQQOHZYZBIHTQ-CQOXJTFASA-N |
| SMILES | C1(C(C(O)C(O1)CO)OC(\C=C\C1=CC=C(C=C1)O)=O)(O[C@@]1([C@@]([C@@](OC(=O)C)([C@@]([C@](O1)(COC(=O)C)[H])(O)[H])[H])(OC(=O)C)[H])[H])COC(=O)C |