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(3,4-Dimethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)-[4,4-dimethyl-5-(2,3,3-trimethyl-5-methylthio-3,4-dihydro-2H-pyrrol-2-ylmethylene)pyrrolidin-2-ylene]-thioacetic acid, S-(tert.-butyl) ester

View entire compound with spectra: 1 MS (GC)

(3,4-Dimethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)-[4,4-dimethyl-5-(2,3,3-trimethyl-5-methylthio-3,4-dihydro-2H-pyrrol-2-ylmethylene)pyrrolidin-2-ylene]-thioacetic acid, S-(tert.-butyl) ester
SpectraBase Compound ID nEMKcNJtyF
InChI InChI=1S/C27H41N3O2S2/c1-15-16(2)22(31)29-21(15)20(23(32)34-24(3,4)5)17-12-25(6,7)18(28-17)13-27(10)26(8,9)14-19(30-27)33-11/h13,21,28H,12,14H2,1-11H3,(H,29,31)/b18-13+,20-17+
InChIKey FLLCDYGEEUHNBT-HUAVTSACSA-N
Mol Weight 503.8 g/mol
Molecular Formula C27H41N3O2S2
Exact Mass 503.26402 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LXX8oeHnGMp
Name (3,4-Dimethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)-[4,4-dimethyl-5-(2,3,3-trimethyl-5-methylthio-3,4-dihydro-2H-pyrrol-2-ylmethylene)pyrrolidin-2-ylene]-thioacetic acid, S-(tert.-butyl) ester
Comments Structure changed after expert review
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H41N3O2S2
InChI InChI=1S/C27H41N3O2S2/c1-15-16(2)22(31)29-21(15)20(23(32)34-24(3,4)5)17-12-25(6,7)18(28-17)13-27(10)26(8,9)14-19(30-27)33-11/h13,21,28H,12,14H2,1-11H3,(H,29,31)/b18-13+,20-17+
InChIKey FLLCDYGEEUHNBT-HUAVTSACSA-N
Molecular Weight 503.764 g/mol
SMILES N1C(\C(=C/2CC(\C(=C/C3(C)N=C(SC)CC3(C)C)N2)(C)C)C(=O)SC(C)(C)C)C(=C(C1=O)C)C
SPLASH splash10-0ik9-9866820000-f7ec960d42312a1f7504
Synonyms S-(tert-Butyl) (2E)-(3,4-dimethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)((5E)-4,4-dimethyl-5-([2,3,3-trimethyl-5-(methylsulfanyl)-3,4-dihydro-2H-pyrrol-2-yl]methylene)pyrrolidinylidene)ethanethioate
Wiley ID 1487497