| SpectraBase Compound ID | 7Kaw8BmKuE6 |
|---|---|
| InChI | InChI=1S/C31H46O4S/c1-6-7-8-9-16-21-28(36-24-18-13-12-14-19-24)30-25(20-15-10-11-17-22-29(33)34-5)26(32)23-27(30)35-31(2,3)4/h12-14,16,18-19,21,25-28,30,32H,6-9,11,17,20,22-23H2,1-5H3/b21-16+/t25-,26?,27?,28?,30+/m0/s1 |
| InChIKey | QVZVQHPOIBZUHV-JOQPXRAESA-N |
| Mol Weight | 514.8 g/mol |
| Molecular Formula | C31H46O4S |
| Exact Mass | 514.311681 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | BapAQraijYB |
|---|---|
| Name | Methyl (E)-9-Hydroxy-11-t-butoxy-13-(phenylthio)prost-14-en-5-ynoate |
| CAS Registry Number | 104221-02-5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C31H46O4S |
| InChI | InChI=1S/C31H46O4S/c1-6-7-8-9-16-21-28(36-24-18-13-12-14-19-24)30-25(20-15-10-11-17-22-29(33)34-5)26(32)23-27(30)35-31(2,3)4/h12-14,16,18-19,21,25-28,30,32H,6-9,11,17,20,22-23H2,1-5H3/b21-16+/t25-,26?,27?,28?,30+/m0/s1 |
| InChIKey | QVZVQHPOIBZUHV-JOQPXRAESA-N |
| Molecular Weight | 514.765 g/mol |
| SMILES | OC1[C@@]([C@](C(C1)OC(C)(C)C)(C(Sc1ccccc1)\C=C\CCCCC)[H])(CC#CCCCC(=O)OC)[H] |
| SPLASH | splash10-0292-2933100000-5fff9807784dffc686ae |
| Source of Spectrum | B-40-1221-10 |
| Synonyms | Methyl (13S,14E)-11-tert-butoxy-9-hydroxy-13-(phenylsulfanyl)prost-14-en-5-yn-1-oate |
| Wiley ID | 1401170 |