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4-(4-t-Butoxycarbonylmethyl-5-cyano-2-[4-(2-methoxycarbonylethyl)-3,3-dimethyl-5-oxopyrrolidin-2-ylidenemethylthio]-4,5-dimethyl-.delta.1-pyrroline

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

4-(4-t-Butoxycarbonylmethyl-5-cyano-2-[4-(2-methoxycarbonylethyl)-3,3-dimethyl-5-oxopyrrolidin-2-ylidenemethylthio]-4,5-dimethyl-.delta.1-pyrroline
SpectraBase Compound ID KuDPb4fpwTL
InChI InChI=1S/C28H41N3O7S/c1-25(2,3)38-22(34)14-27(6)18(11-13-21(33)37-9)24(31-28(27,7)16-29)39-15-19-26(4,5)17(23(35)30-19)10-12-20(32)36-8/h15,17-18H,10-14H2,1-9H3,(H,30,35)/b19-15+
InChIKey TXMKEIJYJNVGQJ-XDJHFCHBSA-N
Mol Weight 563.7 g/mol
Molecular Formula C28H41N3O7S
Exact Mass 563.266522 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7vcFxYCsDNy
Name 4-(4-T-Butoxycarbonylmethyl-5-cyano-2-[4-(2-methoxycarbonylethyl)-3,3-dimethyl-5-oxopyrrolidin-2-ylidenemethylthio]-4,5-dimethyl-.delta.1-pyrroline
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 563.266521839 u
Formula C28H41N3O7S
InChI InChI=1S/C28H41N3O7S/c1-25(2,3)38-22(34)14-27(6)18(11-13-21(33)37-9)24(31-28(27,7)16-29)39-15-19-26(4,5)17(23(35)30-19)10-12-20(32)36-8/h15,17-18H,10-14H2,1-9H3,(H,30,35)/b19-15+
InChIKey TXMKEIJYJNVGQJ-XDJHFCHBSA-N
Molecular Weight 563.710 g/mol
SMILES C(=O)(CCC1C(C)(CC(OC(C)(C)C)=O)C(C#N)(C)N=C1S\C=C/1NC(=O)C(CCC(OC)=O)C1(C)C)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.800249