| SpectraBase Compound ID | 6iQjd7y9s8l |
|---|---|
| InChI | InChI=1S/C29H32O13/c1-14(30)35-12-20-21(37-15(2)31)22(38-16(3)32)23-26(39-20)42-29(40-23)27(4)11-19(33)18-10-28(29,24(18)41-27)13-36-25(34)17-8-6-5-7-9-17/h5-9,18,20-24,26H,10-13H2,1-4H3/t18-,20-,21-,22+,23-,24-,26+,27-,28-,29+/m0/s1 |
| InChIKey | XWZQPNRXYJXQFX-BMBDVEMVSA-N |
| Mol Weight | 588.6 g/mol |
| Molecular Formula | C29H32O13 |
| Exact Mass | 588.184291 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GUqF7NL2WKP |
|---|---|
| Name | Lactiflorin-triacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 588.184291077 u |
| Formula | C29H32O13 |
| InChI | InChI=1S/C29H32O13/c1-14(30)35-12-20-21(37-15(2)31)22(38-16(3)32)23-26(39-20)42-29(40-23)27(4)11-19(33)18-10-28(29,24(18)41-27)13-36-25(34)17-8-6-5-7-9-17/h5-9,18,20-24,26H,10-13H2,1-4H3/t18-,20-,21-,22+,23-,24-,26+,27-,28-,29+/m0/s1 |
| InChIKey | XWZQPNRXYJXQFX-BMBDVEMVSA-N |
| Molecular Weight | 588.562 g/mol |
| SMILES | C1(=O)C[C@]2(C)O[C@]3([C@]1(C[C@@]3(COC(=O)C1=CC=CC=C1)[C@]21O[C@@]2([C@@](O1)([C@@]([C@]([C@@](O2)(COC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.857143 |