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L-Alanine, N-[2,3-didehydro-N-[N-(2-hydroxy-3-methyl-1-oxobutyl)-O-methyl-L-tyro syl]alanyl]-, .kappa.-lactone, (S)-
SpectraBase Compound ID IRksMeewGJU
InChI InChI=1S/C21H27N3O6/c1-11(2)17-20(27)24-16(10-14-6-8-15(29-5)9-7-14)19(26)22-12(3)18(25)23-13(4)21(28)30-17/h6-9,11,13,16-17H,3,10H2,1-2,4-5H3,(H,22,26)(H,23,25)(H,24,27)
InChIKey KSIJXMRVJSGNQU-UHFFFAOYSA-N
Mol Weight 417.46 g/mol
Molecular Formula C21H27N3O6
Exact Mass 417.189986 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HNWZ7X6dxNj
Name L-Alanine, N-[2,3-didehydro-N-[N-(2-hydroxy-3-methyl-1-oxobutyl)-O-methyl-L-tyro syl]alanyl]-, .kappa.-lactone, (S)-
CAS Registry Number 60008-08-4
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H27N3O6
InChI InChI=1S/C21H27N3O6/c1-11(2)17-20(27)24-16(10-14-6-8-15(29-5)9-7-14)19(26)22-12(3)18(25)23-13(4)21(28)30-17/h6-9,11,13,16-17H,3,10H2,1-2,4-5H3,(H,22,26)(H,23,25)(H,24,27)
InChIKey KSIJXMRVJSGNQU-UHFFFAOYSA-N
Molecular Weight 417.462 g/mol
SMILES N1C(C(NC(=C)C(NC(C(OC(C1=O)C(C)C)=O)C)=O)=O)Cc1ccc(cc1)OC
SPLASH splash10-0592-9600000000-83ccf91c98d21f395601
Source of Spectrum KO-4-141-9
Synonyms 1-Oxa-4,7,10-triazacyclododecane, cyclic peptide deriv. 12-isopropyl-9-(4-methoxybenzyl)-3-methyl-6-methylene-1-oxa-4,7,10-triazacyclododecane-2,5,8,11-tetrone Metyr analogue
Wiley ID 1376808