| SpectraBase Spectrum ID |
DkCLrK7jVoW |
| Name |
Estriol |
| CAS Registry Number |
50-27-1 |
| Classification |
Pharmaceutical drug metabolite |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
288.172544630 u |
| Formula |
C18H24O3 |
| InChI |
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 |
| InChIKey |
PROQIPRRNZUXQM-ZXXIGWHRSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
288.387 g/mol |
| Nominal Mass |
288 u |
| Quality |
833 |
| Retention Index |
2314 |
| SMILES |
OC1=CC2=C([C@@]3([C@]([C@]4([C@@]([C@]([C@@](C4)(O)[H])(O)[H])(CC3)C)[H])(CC2)[H])[H])C=C1 |
| SPLASH |
splash10-06rb-2930000000-35aee3a7db3a4d8207d7 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-1H-\rcyclopenta[a]phenanthrene-1,2,7-triol |
| Technique |
GC/MS |
| Wiley ID |
DD2024_008750 |
