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Simvastatin
SpectraBase Compound ID 7r810LTxGwF
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
Mol Weight 418.6 g/mol
Molecular Formula C25H38O5
Exact Mass 418.271924 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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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