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1H-Pyrrole-3-propanoic acid, 5-[[3-bromo-4-methyl-5-[(phenylmethoxy)carbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-2-[(phenylmethoxy)carbonyl]-, methyl ester
SpectraBase Compound ID C70UdcsXfnI
InChI InChI=1S/C31H31BrN2O6/c1-19-23(14-15-26(35)38-3)29(31(37)40-18-22-12-8-5-9-13-22)33-24(19)16-25-27(32)20(2)28(34-25)30(36)39-17-21-10-6-4-7-11-21/h4-13,33-34H,14-18H2,1-3H3
InChIKey FTZIGKAQYGEQHJ-UHFFFAOYSA-N
Mol Weight 607.5 g/mol
Molecular Formula C31H31BrN2O6
Exact Mass 606.13655 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HO31V5Ztnrr
Name 1H-Pyrrole-3-propanoic acid, 5-[[3-bromo-4-methyl-5-[(phenylmethoxy)carbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-2-[(phenylmethoxy)carbonyl]-, methyl ester
CAS Registry Number 62786-93-0
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H31BrN2O6
InChI InChI=1S/C31H31BrN2O6/c1-19-23(14-15-26(35)38-3)29(31(37)40-18-22-12-8-5-9-13-22)33-24(19)16-25-27(32)20(2)28(34-25)30(36)39-17-21-10-6-4-7-11-21/h4-13,33-34H,14-18H2,1-3H3
InChIKey FTZIGKAQYGEQHJ-UHFFFAOYSA-N
Molecular Weight 607.501 g/mol
SMILES [nH]1c(c(c(c1Cc1c(c(c([nH]1)C(OCc1ccccc1)=O)CCC(=O)OC)C)Br)C)C(OCc1ccccc1)=O
SPLASH splash10-0006-9000002000-ec0c5c5098f526a8362e
Source of Spectrum KC-1976-2498-0
Synonyms benzyl 5-{[5-[(benzyloxy)carbonyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl}-4-bromo-3-methyl-1H-pyrrole-2-carboxylate Dibenzyl 3-bromo-4'-(2-methoxycarbonylethyl)-3',4-dimethyl-pyrromethane-5,5'-dicarboxylate
Wiley ID 1410589