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1H-Pyrrole-3-propanoic acid, 2-[(1,1-dimethylethoxy)carbonyl]-4-(2-methoxy-2-oxoethyl)-5-(1,3,3-trimethyl-2-nitro-5-oxohexyl)-, methyl ester

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1H-Pyrrole-3-propanoic acid, 2-[(1,1-dimethylethoxy)carbonyl]-4-(2-methoxy-2-oxoethyl)-5-(1,3,3-trimethyl-2-nitro-5-oxohexyl)-, methyl ester
SpectraBase Compound ID C1LlQ4KkiQF
InChI InChI=1S/C25H38N2O9/c1-14(28)13-25(6,7)22(27(32)33)15(2)20-17(12-19(30)35-9)16(10-11-18(29)34-8)21(26-20)23(31)36-24(3,4)5/h15,22,26H,10-13H2,1-9H3
InChIKey YVZHYEXMLPTKSJ-UHFFFAOYSA-N
Mol Weight 510.6 g/mol
Molecular Formula C25H38N2O9
Exact Mass 510.257731 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BxwyBMFf1iu
Name 1H-Pyrrole-3-propanoic acid, 2-[(1,1-dimethylethoxy)carbonyl]-4-(2-methoxy-2-oxoethyl)-5-(1,3,3-trimethyl-2-nitro-5-oxohexyl)-, methyl ester
Alternate Name(s) t-butyl 3-(2-methoxycarbonylethyl)-4-methoxycarbonyl-methyl-5-(1,3,3-trimethyl-2-nitro-5-oxohexyl)pyrrole-2-carboxylate tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-5-(1,3,3-trimethyl-2-nitro-5-oxohexyl)-1H-pyrrole-2-carboxylate
CAS Registry Number 121103-45-5
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H38N2O9
InChI InChI=1S/C25H38N2O9/c1-14(28)13-25(6,7)22(27(32)33)15(2)20-17(12-19(30)35-9)16(10-11-18(29)34-8)21(26-20)23(31)36-24(3,4)5/h15,22,26H,10-13H2,1-9H3
InChIKey YVZHYEXMLPTKSJ-UHFFFAOYSA-N
Molecular Weight 510.584 g/mol
SMILES [nH]1c(c(c(c1C(OC(C)(C)C)=O)CCC(=O)OC)CC(=O)OC)C(C(N(=O)=O)C(CC(=O)C)(C)C)C
SPLASH splash10-000i-0090000000-e2bf8283671425e1c034
Source of Spectrum KC-1989-272-27
Wiley ID 1400464