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Norcocaine N-(S)-mtpa amide

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Norcocaine N-(S)-mtpa amide
SpectraBase Compound ID 98hpaLtNGwG
InChI InChI=1S/C26H26F3NO6/c1-34-23(32)21-19-14-13-18(15-20(21)36-22(31)16-9-5-3-6-10-16)30(19)24(33)25(35-2,26(27,28)29)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20+,21-,25+/m1/s1
InChIKey KOESKFPRDYYNCS-ZJTKBAOVSA-N
Mol Weight 505.49 g/mol
Molecular Formula C26H26F3NO6
Exact Mass 505.171222 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IuRyIwj2j0t
Name Norcocaine N-(S)-mtpa amide
Comments Computed using HOSE algorithm
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Exact Mass 505.171222044 u
Formula C26H26F3NO6
InChI InChI=1S/C26H26F3NO6/c1-34-23(32)21-19-14-13-18(15-20(21)36-22(31)16-9-5-3-6-10-16)30(19)24(33)25(35-2,26(27,28)29)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20+,21-,25+/m1/s1
InChIKey KOESKFPRDYYNCS-ZJTKBAOVSA-N
Molecular Weight 505.490 g/mol
SMILES C(N1[C@@]2([C@@](C(=O)OC)([C@](C[C@]1(CC2)[H])(OC(=O)C=1C=CC=CC1)[H])[H])[H])([C@](C(F)(F)F)(C=1C=CC=CC1)OC)=O