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1-[(E)-1,2-(Dimethoxycarbonyl)ethen-1-yl]-4-{2-[(2-(S)-(E)-1,2-(dimethoxycarbonyl)ethen-1-amino)-3-phenyl-propionoyloxyl]ethan-1-yl}piperaine

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1-[(E)-1,2-(Dimethoxycarbonyl)ethen-1-yl]-4-{2-[(2-(S)-(E)-1,2-(dimethoxycarbonyl)ethen-1-amino)-3-phenyl-propionoyloxyl]ethan-1-yl}piperaine
SpectraBase Compound ID GhdO0pF773v
InChI InChI=1S/C27H35N3O10/c1-36-23(31)17-21(25(33)38-3)28-20(16-19-8-6-5-7-9-19)26(34)40-15-14-29-10-12-30(13-11-29)22(27(35)39-4)18-24(32)37-2/h5-9,17-18,20,28H,10-16H2,1-4H3/b21-17+,22-18+/t20-/m0/s1
InChIKey YHCIEHDRJVQYES-HLNONBPSSA-N
Mol Weight 561.6 g/mol
Molecular Formula C27H35N3O10
Exact Mass 561.232244 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IJM8Kv8ZEXw
Name 1-[(E)-1,2-(Dimethoxycarbonyl)ethen-1-yl]-4-{2-[(2-(S)-(E)-1,2-(dimethoxycarbonyl)ethen-1-amino)-3-phenyl-propionoyloxyl]ethan-1-yl}piperaine
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Formula C27H35N3O10
InChI InChI=1S/C27H35N3O10/c1-36-23(31)17-21(25(33)38-3)28-20(16-19-8-6-5-7-9-19)26(34)40-15-14-29-10-12-30(13-11-29)22(27(35)39-4)18-24(32)37-2/h5-9,17-18,20,28H,10-16H2,1-4H3/b21-17+,22-18+/t20-/m0/s1
InChIKey YHCIEHDRJVQYES-HLNONBPSSA-N
Literature Reference DOI 10.1039/c4ra14811h
Molecular Weight 561.588 g/mol
SMILES N([C@@](Cc1ccccc1)(C(=O)OCCN1CCN(CC1)\C(=C\C(=O)OC)C(=O)OC)[H])\C(=C\C(OC)=O)C(OC)=O
SPLASH splash10-0006-9220200000-5c7d351cd381a894a04b
Source of Spectrum RSA-5-10768/SM-51a
Synonyms Dimethyl 2-(4-(2-(((S)-2-(((E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl)amino)-3-phenylpropanoyl)oxy)ethyl)piperazin-1-yl)maleate
Wiley ID 1760215