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(2R,3S)-O1-Hexanoyl-3-dibenzylamino-5-methylhexane-1,2-diol

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(2R,3S)-O1-Hexanoyl-3-dibenzylamino-5-methylhexane-1,2-diol
SpectraBase Compound ID 4mWNKqKScXr
InChI InChI=1S/C27H39NO3/c1-4-5-8-17-27(30)31-21-26(29)25(18-22(2)3)28(19-23-13-9-6-10-14-23)20-24-15-11-7-12-16-24/h6-7,9-16,22,25-26,29H,4-5,8,17-21H2,1-3H3/t25-,26-/m0/s1
InChIKey QZVFMGPBMKBFFB-UIOOFZCWSA-N
Mol Weight 425.6 g/mol
Molecular Formula C27H39NO3
Exact Mass 425.292994 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FIxdVRvlp93
Name (2R,3S)-O1-Hexanoyl-3-dibenzylamino-5-methylhexane-1,2-diol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 425.292994117 u
Formula C27H39NO3
InChI InChI=1S/C27H39NO3/c1-4-5-8-17-27(30)31-21-26(29)25(18-22(2)3)28(19-23-13-9-6-10-14-23)20-24-15-11-7-12-16-24/h6-7,9-16,22,25-26,29H,4-5,8,17-21H2,1-3H3/t25-,26-/m0/s1
InChIKey QZVFMGPBMKBFFB-UIOOFZCWSA-N
Molecular Weight 425.613 g/mol
SMILES C([C@@]([C@](CC(C)C)(N(CC=1C=CC=CC1)CC=1C=CC=CC1)[H])(O)[H])OC(CCCCC)=O