| SpectraBase Compound ID | CztghBeHMxA |
|---|---|
| InChI | InChI=1S/C30H40O10/c1-17-12-21-14-28(36-16-20-6-8-22(34-4)9-7-20)40-29(21)30(35-5)26(38-19(3)31)15-27(33)37-18(2)13-25-24(39-25)11-10-23(17)32/h6-11,17-18,21,24-26,28-30H,12-16H2,1-5H3/b11-10+/t17-,18-,21-,24+,25+,26-,28+,29+,30+/m1/s1 |
| InChIKey | KQQRHTSWJURRTG-CDJFOGHPSA-N |
| Mol Weight | 560.6 g/mol |
| Molecular Formula | C30H40O10 |
| Exact Mass | 560.262147 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1LF7u0kXY50 |
|---|---|
| Name | .alpha.-Carbonolide A 4-methoxybenzylacetal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 560.262147478 u |
| Formula | C30H40O10 |
| InChI | InChI=1S/C30H40O10/c1-17-12-21-14-28(36-16-20-6-8-22(34-4)9-7-20)40-29(21)30(35-5)26(38-19(3)31)15-27(33)37-18(2)13-25-24(39-25)11-10-23(17)32/h6-11,17-18,21,24-26,28-30H,12-16H2,1-5H3/b11-10+/t17-,18-,21-,24+,25+,26-,28+,29+,30+/m1/s1 |
| InChIKey | KQQRHTSWJURRTG-CDJFOGHPSA-N |
| Molecular Weight | 560.640 g/mol |
| SMILES | [C@]12(O[C@]1(\C=C\C([C@@](C[C@]1([C@@]([C@]([C@@](CC(O[C@@](C2)(C)[H])=O)(OC(=O)C)[H])(OC)[H])(O[C@@](C1)(OCC=1C=CC(=CC1)OC)[H])[H])[H])(C)[H])=O)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.921605 |