| SpectraBase Spectrum ID |
DkNOF0MFHns |
| Name |
Simvastatin |
| CAS Registry Number |
79902-63-9 |
| Classification |
Pharmaceutical drug, anti-hyperlipidemic |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
418.271924319 u |
| Formula |
C25H38O5 |
| InChI |
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 |
| InChIKey |
RYMZZMVNJRMUDD-HGQWONQESA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
418.574 g/mol |
| Nominal Mass |
418 u |
| Quality |
997 |
| Retention Index |
3108 |
| SMILES |
O[C@@]1(C[C@@](CC[C@@]2([C@]3([C@@](OC(C(CC)(C)C)=O)(C[C@](C=C3C=C[C@@]2(C)[H])(C)[H])[H])[H])[H])(OC(C1)=O)[H])[H] |
| SPLASH |
splash10-0abc-4910000000-1d5760cf53b5880a2458 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxooxan-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-\rhexahydronaphthalen-1-yl 2,2-dimethylbutanoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_003900 |
