| SpectraBase Compound ID | 3DmTzwTsJa2 |
|---|---|
| InChI | InChI=1S/C42H60O4/c1-30(18-14-20-32(3)22-24-38-34(5)26-37(46-35(6)43)29-40(38,7)8)16-12-13-17-31(2)19-15-21-33(4)23-25-39(45)42(11)28-36(44)27-41(42,9)10/h12-25,36-37,39,44-45H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-,37+,39+,42-/m0/s1 |
| InChIKey | CIGBNKKUCVCVDV-CMBCWESWSA-N |
| Mol Weight | 628.9 g/mol |
| Molecular Formula | C42H60O4 |
| Exact Mass | 628.44916 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3pkHPlpUcta |
|---|---|
| Name | Capsanthol 3-acetate |
| Alternate Name(s) | .beta.,.kappa.-Carotene-3,3',6'-triol-3-acetate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C42H60O4 |
| InChI | InChI=1S/C42H60O4/c1-30(18-14-20-32(3)22-24-38-34(5)26-37(46-35(6)43)29-40(38,7)8)16-12-13-17-31(2)19-15-21-33(4)23-25-39(45)42(11)28-36(44)27-41(42,9)10/h12-25,36-37,39,44-45H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-,37+,39+,42-/m0/s1 |
| InChIKey | CIGBNKKUCVCVDV-CMBCWESWSA-N |
| Molecular Weight | 628.938 g/mol |
| SMILES | O[C@]1(CC([C@]([C@@](\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C2=C(C[C@](CC2(C)C)(OC(=O)C)[H])C)C)C)C)C)(O)[H])(C1)C)(C)C)[H] |
| SPLASH | splash10-0aou-2900001000-9cc121a4bb1eacd12522 |
| Source of Spectrum | H-85-2356-13 |
| Wiley ID | 1524440 |