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(9S)-Penicillenol C1
SpectraBase Compound ID Dn4x39Al4er
InChI InChI=1S/C16H25NO4/c1-5-6-7-8-9-10(2)14(19)12-15(20)13(11(3)18)17(4)16(12)21/h5-6,10-11,13,18-19H,7-9H2,1-4H3/b6-5+,14-12?/t10-,11+,13-/m0/s1
InChIKey DRDBTDHUTFJYHV-JFRSBEIWSA-N
Mol Weight 295.38 g/mol
Molecular Formula C16H25NO4
Exact Mass 295.178358 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 54t9qSchuS9
Name (9S)-Penicillenol C1
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 295.178358285 u
Formula C16H25NO4
InChI InChI=1S/C16H25NO4/c1-5-6-7-8-9-10(2)14(19)12-15(20)13(11(3)18)17(4)16(12)21/h5-6,10-11,13,18-19H,7-9H2,1-4H3/b6-5+,14-12?/t10-,11+,13-/m0/s1
InChIKey DRDBTDHUTFJYHV-JFRSBEIWSA-N
Ionization Type EI
Literature Reference DOI 10.1021/jo3026737
Molecular Weight 295.379 g/mol
Optical Rotation [a]D28 = -47.0 (c = 0.125, MeOH)
Quality 149
Reported Formula C16H25NO4
SMILES OC(=C1C(N([C@@]([C@](O)(C)[H])(C1=O)[H])C)=O)[C@](CCC\C=C\C)(C)[H]
SPLASH splash10-0gvx-0950000000-4efeddf147710a3f48e6
Source of Spectrum JOC-78-2460-((5S,6R,9S)-1e) (DOI: 10.1021/jo3026737)
Wiley ID 1912368