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L-Valine, N-(3-chloro-2-fluorobenzoyl)-, hexadecyl ester

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L-Valine, N-(3-chloro-2-fluorobenzoyl)-, hexadecyl ester
SpectraBase Compound ID 1Vi6rwbE4pN
InChI InChI=1S/C28H45ClFNO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-28(33)26(22(2)3)31-27(32)23-19-18-20-24(29)25(23)30/h18-20,22,26H,4-17,21H2,1-3H3,(H,31,32)
InChIKey QQBWPQXGUITAQF-UHFFFAOYSA-N
Mol Weight 498.1 g/mol
Molecular Formula C28H45ClFNO3
Exact Mass 497.3072 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IfltK4NEGCn
Name L-Valine, N-(3-chloro-2-fluorobenzoyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 497.307200173 u
Formula C28H45ClFNO3
InChI InChI=1S/C28H45ClFNO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-28(33)26(22(2)3)31-27(32)23-19-18-20-24(29)25(23)30/h18-20,22,26H,4-17,21H2,1-3H3,(H,31,32)
InChIKey QQBWPQXGUITAQF-UHFFFAOYSA-N
Molecular Weight 498.123 g/mol
SMILES C1=C(C(=C(C=C1)Cl)F)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCC)=O