| SpectraBase Compound ID | AYiDlMY1skr |
|---|---|
| InChI | InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-24-35-33(5)23-26-38(42)40(35,9)10)15-11-12-16-30(2)18-14-20-32(4)22-25-36-34(6)37(41)27-28-39(36,7)8/h11-20,22,25,37-38,41-42H,23,26-28H2,1-10H3/b12-11+,17-13+,18-14+,25-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-/m1/s1 |
| InChIKey | YKBPITOBUFJYFK-GISQFSEMSA-N |
| Mol Weight | 566.9 g/mol |
| Molecular Formula | C40H54O2 |
| Exact Mass | 566.412381 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | H2TEKAfWcpp |
|---|---|
| Name | (all E)-(3R,3'R)-Diatoxanthin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 566.412380977 u |
| Formula | C40H54O2 |
| InChI | InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-24-35-33(5)23-26-38(42)40(35,9)10)15-11-12-16-30(2)18-14-20-32(4)22-25-36-34(6)37(41)27-28-39(36,7)8/h11-20,22,25,37-38,41-42H,23,26-28H2,1-10H3/b12-11+,17-13+,18-14+,25-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-/m1/s1 |
| InChIKey | YKBPITOBUFJYFK-GISQFSEMSA-N |
| Molecular Weight | 566.870 g/mol |
| SMILES | C=1(C#C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C2=C([C@](O)(CCC2(C)C)[H])C)C)C)C)C)C([C@](O)(CCC1C)[H])(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.872401 |