| SpectraBase Spectrum ID |
2oXitnokLxI |
| Name |
Isotretinoin |
| CAS Registry Number |
4759-48-2 |
| Classification |
Pharmaceutical drug, antiinflammatory, antitumor, antixerophthalmic vitamin |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
300.208930140 u |
| Formula |
C20H28O2 |
| InChI |
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14- |
| InChIKey |
SHGAZHPCJJPHSC-XFYACQKRSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
300.442 g/mol |
| Nominal Mass |
300 u |
| Quality |
990 |
| Retention Index |
2486 |
| SMILES |
OC(\C=C/(\C=C\C=C\(\C=C\C=1C(CCCC1C)(C)C)C)C)=O |
| SPLASH |
splash10-0a4i-2910000000-b49c14c4b8d3104cbb43 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Accutane
13-cis-Retinoic acid |
| Technique |
GC/MS |
| Wiley ID |
DD2024_012909 |
