| SpectraBase Compound ID | BtogGSjyf17 |
|---|---|
| InChI | InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13?,14?,15-,16+,17-,18+,19+,20+,21-/m1/s1 |
| InChIKey | YWYQTGBBEZQBGO-KHOKLYTISA-N |
| Mol Weight | 320.5 g/mol |
| Molecular Formula | C21H36O2 |
| Exact Mass | 320.27153 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DnuJIQ3ZZZY |
|---|---|
| Name | Allopregnane-3alpha,20alpha-diol |
| CAS Registry Number | 566-58-5 |
| Classification | Progesterone metabolite |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 320.271530397 u |
| Formula | C21H36O2 |
| InChI | InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13?,14?,15-,16+,17-,18+,19+,20+,21-/m1/s1 |
| InChIKey | YWYQTGBBEZQBGO-KHOKLYTISA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 320.517 g/mol |
| Nominal Mass | 320 u |
| Quality | 761 |
| Retention Index | 2420 |
| SMILES | OC([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(C[C@@](CC4)(O)[H])CC3)C)(CC2)[H])[H])(CC1)[H])C)[H])C |
| SPLASH | splash10-0159-6960000000-40f9b2320216c4cd631c |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | Allopregnane-3a,20a-diol |
| Technique | GC/MS |
| Wiley ID | DD2024_026249 |