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jwh-018 5-Hydroxypentyl metabolite, trifluoroacetate

View entire compound with spectra: 1 NMR

jwh-018 5-Hydroxypentyl metabolite, trifluoroacetate
SpectraBase Compound ID LXW0P12E4l5
InChI InChI=1S/C26H22F3NO3/c27-26(28,29)25(32)33-16-7-1-6-15-30-17-22(20-12-4-5-14-23(20)30)24(31)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2
InChIKey NBMYRNJWZPNKAM-UHFFFAOYSA-N
Mol Weight 453.46 g/mol
Molecular Formula C26H22F3NO3
Exact Mass 453.155178 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DRB13ivLFlQ
Name jwh-018 5-Hydroxypentyl metabolite, trifluoroacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 453.155178058 u
Formula C26H22F3NO3
InChI InChI=1S/C26H22F3NO3/c27-26(28,29)25(32)33-16-7-1-6-15-30-17-22(20-12-4-5-14-23(20)30)24(31)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2
InChIKey NBMYRNJWZPNKAM-UHFFFAOYSA-N
Molecular Weight 453.461 g/mol
SMILES C(=O)(C=1C2=C(C=CC=C2)N(C1)CCCCCOC(C(F)(F)F)=O)C1=C2C(=CC=C1)C=CC=C2