| SpectraBase Compound ID | HeEC4X0QUM9 |
|---|---|
| InChI | InChI=1S/C28H38O5/c1-20(11-16-24-21(2)10-8-17-27(24,3)4)9-7-18-28(5,31)25(29)19-33-26(30)22-12-14-23(32-6)15-13-22/h7,9,11-16,18,25,29,31H,8,10,17,19H2,1-6H3/b16-11+,18-7+,20-9+/t25-,28-/m0/s1 |
| InChIKey | UHKDDLQDDTYHJC-YQCVYRCZSA-N |
| Mol Weight | 454.6 g/mol |
| Molecular Formula | C28H38O5 |
| Exact Mass | 454.271924 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 62oMrRiRGQo |
|---|---|
| Name | (13S,14S)-13,14-Dihydroxyretinol p-methoxybenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.271924319 u |
| Formula | C28H38O5 |
| InChI | InChI=1S/C28H38O5/c1-20(11-16-24-21(2)10-8-17-27(24,3)4)9-7-18-28(5,31)25(29)19-33-26(30)22-12-14-23(32-6)15-13-22/h7,9,11-16,18,25,29,31H,8,10,17,19H2,1-6H3/b16-11+,18-7+,20-9+/t25-,28-/m0/s1 |
| InChIKey | UHKDDLQDDTYHJC-YQCVYRCZSA-N |
| Molecular Weight | 454.607 g/mol |
| SMILES | C1(\C=C\C(=C\C=C\[C@@]([C@](COC(C2=CC=C(C=C2)OC)=O)(O)[H])(O)C)C)=C(CCCC1(C)C)C |