| SpectraBase Compound ID | KHEklPsOMut |
|---|---|
| InChI | InChI=1S/C42H58O2S/c1-30(18-14-20-32(3)22-24-37-34(5)39(44)26-28-41(37,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-38-35(6)40(45-36(7)43)27-29-42(38,10)11/h12-25,39-40,44H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+ |
| InChIKey | OFZNTDJZLADFNJ-DGBNVKNUSA-N |
| Mol Weight | 627.0 g/mol |
| Molecular Formula | C42H58O2S |
| Exact Mass | 626.415752 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Krii8khKwxx |
|---|---|
| Name | 4'-(Acetylthio)-.beta.,.beta.-caroten-4-ol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 626.415752280 u |
| Formula | C42H58O2S |
| InChI | InChI=1S/C42H58O2S/c1-30(18-14-20-32(3)22-24-37-34(5)39(44)26-28-41(37,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-38-35(6)40(45-36(7)43)27-29-42(38,10)11/h12-25,39-40,44H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+ |
| InChIKey | OFZNTDJZLADFNJ-DGBNVKNUSA-N |
| Molecular Weight | 626.984 g/mol |
| SMILES | C1(=C(C(SC(=O)C)CCC1(C)C)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 |