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Isoannonacin

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

Isoannonacin
SpectraBase Compound ID LGYZJbLFwn7
InChI InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3
InChIKey DGQPZGGOYKKJLX-UHFFFAOYSA-N
Mol Weight 596.9 g/mol
Molecular Formula C35H64O7
Exact Mass 596.465204 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 13p5QRclYFi
Name Isoannonacin
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 596.465204394 u
Formula C35H64O7
InChI InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3
InChIKey DGQPZGGOYKKJLX-UHFFFAOYSA-N
Molecular Weight 596.890 g/mol
SMILES C1(OC(CC1)C(O)CCCCCCCCCCCC)C(CCCCC(O)CCCCCC1OC(C(CC(=O)C)C1)=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.853746