| 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 |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IBSx0FAhtiK |
|---|---|
| Name | 4'-(Acetylthio)-.beta.,.beta.-caroten-4-ol |
| Alternate Name(s) | S-(3-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,4,4-trimethylcyclohex-2-en-1-yl) ethanethioat Ethanethioic acid S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-1-cyclohex-2-enyl] ester S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-yl] ethanethioate S-[2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxidanyl-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-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)22-24-37-34(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 | OC1C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C2=C(C(SC(=O)C)CCC2(C)C)C)C)C)C)C)C(CC1)(C)C)C |
| SPLASH | splash10-001u-4000091000-f7063c80155ed006cc50 |
| Source of Spectrum | F5-2-2503-18 |
| Wiley ID | 1732042 |