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Mycaperoxide B (R)-methoxy-.alpha.-(trifluoromethyl)phenylacetate
SpectraBase Compound ID C56cskJqF2M
InChI InChI=1S/C35H53F3O7/c1-23-15-16-27-30(3,4)18-12-19-33(27,42)32(23,6)22-21-31(5,41)20-17-26(24(2)28(39)43-7)45-29(40)34(44-8,35(36,37)38)25-13-10-9-11-14-25/h9-11,13-14,23-24,26-27,41-42H,12,15-22H2,1-8H3/t23-,24-,26+,27+,31+,32+,33-,34?/m1/s1
InChIKey LXNAUSJTECGIMM-DICLUGKGSA-N
Mol Weight 642.8 g/mol
Molecular Formula C35H53F3O7
Exact Mass 642.374339 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FPYUj8lNlp
Name Mycaperoxide B (R)-methoxy-.alpha.-(trifluoromethyl)phenylacetate
Comments Less than 3 mono-isotopic peaks
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Formula C35H53F3O7
InChI InChI=1S/C35H53F3O7/c1-23-15-16-27-30(3,4)18-12-19-33(27,42)32(23,6)22-21-31(5,41)20-17-26(24(2)28(39)43-7)45-29(40)34(44-8,35(36,37)38)25-13-10-9-11-14-25/h9-11,13-14,23-24,26-27,41-42H,12,15-22H2,1-8H3/t23-,24-,26+,27+,31+,32+,33-,34?/m1/s1
InChIKey LXNAUSJTECGIMM-DICLUGKGSA-N
Molecular Weight 642.797 g/mol
SMILES O[C@@]12[C@@](CC[C@](CC[C@@]([C@](C(=O)OC)(C)[H])(OC(C(C(F)(F)F)(c3ccccc3)OC)=O)[H])(O)C)([C@@](CC[C@]1(C(C)(C)CCC2)[H])(C)[H])C
SPLASH splash10-0udi-0090001000-215a4490293faa5033e2
Source of Spectrum J-58-3002-17
Synonyms Mycaperoxide A (R)-methoxy-.alpha.-(trifluoromethyl)phenylacetate methyl (2R,3S,6R)-8-[(1S,2R,4aS,8aR)-8a-hydroxy-1,2,5,5-tetramethyldecahydro-1-naphthalenyl]-6-hydroxy-2,6-dimethyl-3-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]octanoate
Wiley ID 1412741