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(S)-MTPA-(S)-39

View entire compound with spectra: 1 MS (GC)

(S)-MTPA-(S)-39
SpectraBase Compound ID BnJPuUDjAVg
InChI InChI=1S/C31H36F3NO3/c1-20(2)22-15-25-26(38-28(36)30(37-4,31(32,33)34)23-13-9-6-10-14-23)17-24-19-35(27(16-22)29(24,25)3)18-21-11-7-5-8-12-21/h5-14,22,24-27H,1,15-19H2,2-4H3/t22-,24+,25+,26+,27+,29-,30?/m1/s1
InChIKey LTDFIGKVBVWSQU-CILCLKHPSA-N
Mol Weight 527.6 g/mol
Molecular Formula C31H36F3NO3
Exact Mass 527.264729 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GyA5wbJK4mH
Name (S)-MTPA-(S)-39
Alternate Name(s) (2aR,4S,4aR,6R,7aS,7bR)-1-benzyl-6-isopropenyl-7b-methyldecahydro-1H-cyclopenta[cd]indol-4-yl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H36F3NO3
InChI InChI=1S/C31H36F3NO3/c1-20(2)22-15-25-26(38-28(36)30(37-4,31(32,33)34)23-13-9-6-10-14-23)17-24-19-35(27(16-22)29(24,25)3)18-21-11-7-5-8-12-21/h5-14,22,24-27H,1,15-19H2,2-4H3/t22-,24+,25+,26+,27+,29-,30?/m1/s1
InChIKey LTDFIGKVBVWSQU-CILCLKHPSA-N
Molecular Weight 527.628 g/mol
SMILES [C@]12([C@]3(N(Cc4ccccc4)C[C@@]1(C[C@@]([C@@]2(C[C@@](C(=C)C)(C3)[H])[H])(OC(C(C(F)(F)F)(c1ccccc1)OC)=O)[H])[H])[H])C
SPLASH splash10-002f-9220070000-e8fab33dd165c7cdef58
Source of Spectrum J-59-5642-39
Wiley ID 1402970