| SpectraBase Compound ID | Eqh0MQVkd6q |
|---|---|
| InChI | InChI=1S/C42H58O2S/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(44)28-41(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(45-36(7)43)29-42(40,10)11/h12-25,27,37-38,40,44H,26,28-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t37-,38+,40?/m1/s1 |
| InChIKey | NZEWSFARSCLFBJ-ARLRKKFQSA-N |
| Mol Weight | 627.0 g/mol |
| Molecular Formula | C42H58O2S |
| Exact Mass | 626.415752 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6qCtUCmgAbi |
|---|---|
| Name | 3'-(S)-Acetylmercapto-.beta.,.epsilon.-caroten-3-ol |
| Alternate Name(s) | S-[(3R,3'R)-3-hydroxy-4',5'-didehydro-5',6'-dihydro-beta,.beta.-caroten-3'-yl]ethanethioate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C42H58O2S |
| InChI | InChI=1S/C42H58O2S/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(44)28-41(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(45-36(7)43)29-42(40,10)11/h12-25,27,37-38,40,44H,26,28-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t37-,38+,40?/m1/s1 |
| InChIKey | NZEWSFARSCLFBJ-ARLRKKFQSA-N |
| Molecular Weight | 626.984 g/mol |
| SMILES | O[C@]1(CC(C(=C(C1)C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C1C(=C[C@@](CC1(C)C)(SC(=O)C)[H])C)C)C)C)C)(C)C)[H] |
| SPLASH | splash10-0udi-0000094000-d875830b5ce08797ee66 |
| Source of Spectrum | SB-44-65-2 |
| Wiley ID | 744676 |