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N-Tfa-L-prolylmethionine sulphoxide butyl ester

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

N-Tfa-L-prolylmethionine sulphoxide butyl ester
SpectraBase Compound ID 8Xxxv1WHZUs
InChI InChI=1S/C16H25F3N2O5S/c1-3-4-9-26-14(23)11(7-10-27(2)25)20-13(22)12-6-5-8-21(12)15(24)16(17,18)19/h11-12H,3-10H2,1-2H3,(H,20,22)/t11-,12-,27?/m0/s1
InChIKey LWNREUQAEAIYKS-ZUKXMZFNSA-N
Mol Weight 414.44 g/mol
Molecular Formula C16H25F3N2O5S
Exact Mass 414.143628 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID D0o2bQXxEkt
Name N-tfa-L-Prolylmethionine sulphoxide butyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 414.143627571 u
Formula C16H25F3N2O5S
InChI InChI=1S/C16H25F3N2O5S/c1-3-4-9-26-14(23)11(7-10-27(2)25)20-13(22)12-6-5-8-21(12)15(24)16(17,18)19/h11-12H,3-10H2,1-2H3,(H,20,22)/t11-,12-,27?/m0/s1
InChIKey LWNREUQAEAIYKS-ZUKXMZFNSA-N
Molecular Weight 414.440 g/mol
SMILES C(N1[C@](C(N[C@](C(=O)OCCCC)(CCS(=O)C)[H])=O)(CCC1)[H])(C(F)(F)F)=O