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3,4,5,10-Tetraazatetracyclo[5.5.1.0(2,6).0(8,12)]tridec-3-ene-10-acetic acid, .alpha.-methyl-5-(4-nitrophenyl)-9,11-dioxo-

View entire compound with spectra: 1 MS (GC)

3,4,5,10-Tetraazatetracyclo[5.5.1.0(2,6).0(8,12)]tridec-3-ene-10-acetic acid, .alpha.-methyl-5-(4-nitrophenyl)-9,11-dioxo-
SpectraBase Compound ID 25PwghEHFMk
InChI InChI=1S/C18H17N5O6/c1-7(18(26)27)21-16(24)12-10-6-11(13(12)17(21)25)15-14(10)19-20-22(15)8-2-4-9(5-3-8)23(28)29/h2-5,7,10-15H,6H2,1H3,(H,26,27)/t7?,10-,11+,12?,13?,14-,15+/m0/s1
InChIKey XKMNRBHVUONMEI-OFRSBAIFSA-N
Mol Weight 399.36 g/mol
Molecular Formula C18H17N5O6
Exact Mass 399.117883 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KPbDWE4PrtL
Name 3,4,5,10-Tetraazatetracyclo[5.5.1.0(2,6).0(8,12)]tridec-3-ene-10-acetic acid, .alpha.-methyl-5-(4-nitrophenyl)-9,11-dioxo-
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H17N5O6
InChI InChI=1S/C18H17N5O6/c1-7(18(26)27)21-16(24)12-10-6-11(13(12)17(21)25)15-14(10)19-20-22(15)8-2-4-9(5-3-8)23(28)29/h2-5,7,10-15H,6H2,1H3,(H,26,27)/t7?,10-,11+,12?,13?,14-,15+/m0/s1
InChIKey XKMNRBHVUONMEI-OFRSBAIFSA-N
Molecular Weight 399.363 g/mol
SMILES OC(C(N1C(C2[C@@]3([C@]4(N(c5ccc(N(=O)=O)cc5)N=N[C@]4([C@](C2C1=O)(C3)[H])[H])[H])[H])=O)C)=O
SPLASH splash10-0udi-6490000000-c2c26d54aa23c3dca5e3
Wiley ID 1442786