| SpectraBase Compound ID | GzyPfplJ9wp |
|---|---|
| InChI | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37-38,41-42H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-/m1/s1 |
| InChIKey | YNQCUMWYQVISHF-YXBUPPSKSA-N |
| Mol Weight | 568.9 g/mol |
| Molecular Formula | C40H56O2 |
| Exact Mass | 568.428031 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IwPR0HlAH13 |
|---|---|
| Name | .beta.,.beta.-Carotene-2,2'-diol, (2R,2'R)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 568.428031041 u |
| Formula | C40H56O2 |
| InChI | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37-38,41-42H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-/m1/s1 |
| InChIKey | YNQCUMWYQVISHF-YXBUPPSKSA-N |
| Molecular Weight | 568.886 g/mol |
| SMILES | C=1(C([C@](O)(CCC1C)[H])(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C=1C([C@](O)(CCC1C)[H])(C)C)C)C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.824598 |