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Proctorione C - acetate

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

Proctorione C - acetate
SpectraBase Compound ID 5yqSN9nGTd0
InChI InChI=1S/C26H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)25-23(29)19-20-24(26(25)30)31-21(2)27/h8-9,24,29H,3-7,10-20H2,1-2H3/b9-8+
InChIKey OEPSYTKAGRBPHX-CMDGGOBGSA-N
Mol Weight 434.6 g/mol
Molecular Formula C26H42O5
Exact Mass 434.303224 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8Twgx4PzWUl
Name Proctorione C - acetate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 434.303224447 u
Formula C26H42O5
InChI InChI=1S/C26H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)25-23(29)19-20-24(26(25)30)31-21(2)27/h8-9,24,29H,3-7,10-20H2,1-2H3/b9-8+
InChIKey OEPSYTKAGRBPHX-CMDGGOBGSA-N
Molecular Weight 434.617 g/mol
SMILES C=1(C(C(OC(=O)C)CCC1O)=O)C(=O)CCCCCCCCC\C=C\CCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.856822