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(2S)-2-hydroxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoic acid

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(2S)-2-hydroxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoic acid
SpectraBase Compound ID 9FFrB22s9jE
InChI InChI=1S/C27H42N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-28-29-26(34-25)22-16-18-23(19-17-22)33-21-20-24(30)27(31)32/h16-19,24,30H,2-15,20-21H2,1H3,(H,31,32)/t24-/m0/s1
InChIKey GIEUVKPRLMPDOB-DEOSSOPVSA-N
Mol Weight 490.7 g/mol
Molecular Formula C27H42N2O4S
Exact Mass 490.286529 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GURTbwIzidE
Name (2S)-2-Hydroxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 490.286529010 u
Formula C27H42N2O4S
InChI InChI=1S/C27H42N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-28-29-26(34-25)22-16-18-23(19-17-22)33-21-20-24(30)27(31)32/h16-19,24,30H,2-15,20-21H2,1H3,(H,31,32)/t24-/m0/s1
InChIKey GIEUVKPRLMPDOB-DEOSSOPVSA-N
Molecular Weight 490.703 g/mol
SMILES C1(=NN=C(S1)CCCCCCCCCCCCCCC)C=1C=CC(=CC1)OCC[C@@](C(=O)O)(O)[H]