| SpectraBase Compound ID | Co92UVINJKG |
|---|---|
| InChI | InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20?,21?,22?,23-,26-,27+,28-,29-,30?/m1/s1 |
| InChIKey | CZWBKSDPBWNHGO-OLEBYMDASA-N |
| Mol Weight | 472.7 g/mol |
| Molecular Formula | C30H48O4 |
| Exact Mass | 472.35526 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7bGHSWr1h3L |
|---|---|
| Name | 3-(epi)-Mesembryanthemoidigenic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 472.355260022 u |
| Formula | C30H48O4 |
| InChI | InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20?,21?,22?,23-,26-,27+,28-,29-,30?/m1/s1 |
| InChIKey | CZWBKSDPBWNHGO-OLEBYMDASA-N |
| Molecular Weight | 472.710 g/mol |
| SMILES | [C@]12(C(C3C[C@@](CO)(C)CCC3(CC2)C(=O)O)=CCC2[C@]3(CC[C@](C(C3CC[C@@]12C)(C)C)(O)[H])C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.874861 |