(3S)-3-Methyl-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid

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Systematic / IUPAC Name: (3S)-5-[(1S,8aR)-2,5,5,8a-Tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid

ID: Reference7769

Other Names: 1-Naphthalenepentanoic acid, 1,4,4a,5,6,7,8,8a-octahydro-β,2,5,5,8a-pentamethyl-4-oxo-, (βS,1S,8aR)-

Formula: C20H32O3

Spectral Data

(3S)-3-Methyl-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 4/13/2018 10:30:53 AM
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Identificators

InChI InChI=1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/t13-,15-,18?,20+/m0/s1
InChI Key JJGYRVZPUJUFTR-DRWSLCSESA-N
Canonical SMILES CC1=CC(=O)C2C(CCCC2(C1CCC(C)CC(=O)O)C)(C)C
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Other Names 1-Naphthalenepentanoic acid, 1,4,4a,5,6,7,8,8a-octahydro-β,2,5,5,8a-pentamethyl-4-oxo-, (βS,1S,8aR)-

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PubChem 23843920
ChemSpider 23550795