| SpectraBase Compound ID | HESWcbRupqV |
|---|---|
| InChI | InChI=1S/C42H54O4/c1-29(18-14-20-31(3)22-24-36-33(5)38(44)26-27-41(36,8)9)16-12-13-17-30(2)19-15-21-32(4)23-25-37-34(6)40(45)39(46-35(7)43)28-42(37,10)11/h12-25,39H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,29-16+,30-17+,31-20+,32-21+/t39-/m0/s1 |
| InChIKey | BQAWYJRYFHCBME-IZZMYXPUSA-N |
| Mol Weight | 622.9 g/mol |
| Molecular Formula | C42H54O4 |
| Exact Mass | 622.40221 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | LIdsuu3yWCg |
|---|---|
| Name | (3S)-3-Acetoxy-.beta.,.beta.-carotene-4,4'-dione |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C42H54O4 |
| InChI | InChI=1S/C42H54O4/c1-29(18-14-20-31(3)22-24-36-33(5)38(44)26-27-41(36,8)9)16-12-13-17-30(2)19-15-21-32(4)23-25-37-34(6)40(45)39(46-35(7)43)28-42(37,10)11/h12-25,39H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,29-16+,30-17+,31-20+,32-21+/t39-/m0/s1 |
| InChIKey | BQAWYJRYFHCBME-IZZMYXPUSA-N |
| Molecular Weight | 622.890 g/mol |
| SMILES | C1(=C(C(=O)[C@](CC1(C)C)(OC(=O)C)[H])C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C1=C(C(=O)CCC1(C)C)C)C)C)C)C |
| SPLASH | splash10-03di-0000093000-504fbe030eb2e11ab2c7 |
| Source of Spectrum | H-62-2556-0 |
| Wiley ID | 1411703 |