| SpectraBase Compound ID | KAA8deVrpI9 |
|---|---|
| InChI | InChI=1S/C27H36O16/c1-11-21-17(8-20(37-11)38-13(3)29)18(25(33)34-7)9-36-26(21)43-27-24(41-16(6)32)23(40-15(5)31)22(39-14(4)30)19(42-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19+,20-,21+,22+,23-,24+,26-,27-/m0/s1 |
| InChIKey | HQWWWSGOFQAECN-CSKGUMBTSA-N |
| Mol Weight | 616.6 g/mol |
| Molecular Formula | C27H36O16 |
| Exact Mass | 616.200335 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3tPVSfRrxpz |
|---|---|
| Name | Morroniside, pentaacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 616.200335063 u |
| Formula | C27H36O16 |
| InChI | InChI=1S/C27H36O16/c1-11-21-17(8-20(37-11)38-13(3)29)18(25(33)34-7)9-36-26(21)43-27-24(41-16(6)32)23(40-15(5)31)22(39-14(4)30)19(42-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19+,20-,21+,22+,23-,24+,26-,27-/m0/s1 |
| InChIKey | HQWWWSGOFQAECN-CSKGUMBTSA-N |
| Molecular Weight | 616.569 g/mol |
| SMILES | [C@]1([C@@]2([C@](C[C@@](O1)(OC(=O)C)[H])(C(=CO[C@]2(O[C@]1([C@](OC(=O)C)([C@@](OC(=O)C)([C@](OC(=O)C)([C@](O1)(COC(C)=O)[H])[H])[H])[H])[H])[H])C(=O)OC)[H])[H])(C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.887298 |