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25I-Nbome metabolite

View entire compound with spectra: 1 FTIR, 1 MS (GC), and 6 MS (LC)

25I-Nbome metabolite
SpectraBase Compound ID JnelZQkLvke
InChI InChI=1S/C18H22INO4/c1-22-16-9-14(21)5-4-13(16)11-20-7-6-12-8-18(24-3)15(19)10-17(12)23-2/h4-5,8-10,20-21H,6-7,11H2,1-3H3
InChIKey SOVZUKWDXFGFTI-UHFFFAOYSA-N
Mol Weight 443.28 g/mol
Molecular Formula C18H22INO4
Exact Mass 443.059353 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 51IcjXUOgKR
Name 25I-Nbome metabolite
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 443.059353188 u
Formula C18H22INO4
InChI InChI=1S/C18H22INO4/c1-22-16-9-14(21)5-4-13(16)11-20-7-6-12-8-18(24-3)15(19)10-17(12)23-2/h4-5,8-10,20-21H,6-7,11H2,1-3H3
InChIKey SOVZUKWDXFGFTI-UHFFFAOYSA-N
Molecular Weight 443.281 g/mol
SMILES N(CCC1=C(C=C(C(=C1)OC)I)OC)CC=1C(=CC(=CC1)O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.970712