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POLYCITRIN-B

View entire compound with spectra: 1 NMR, and 1 MS (GC)

POLYCITRIN-B
SpectraBase Compound ID DSHVLh4UKmm
InChI InChI=1S/C25H17Br4NO5/c1-35-23-18(28)10-14(11-19(23)29)21-20(13-8-16(26)22(32)17(27)9-13)24(33)30(25(21)34)7-6-12-2-4-15(31)5-3-12/h2-5,8-11,31-32H,6-7H2,1H3
InChIKey KRCOALHPDSSJGT-UHFFFAOYSA-N
Mol Weight 731.03 g/mol
Molecular Formula C25H17Br4NO5
Exact Mass 726.784025 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LlDzxPPP4Qz
Name 3-(3,5-dibromo-4-hydroxy-phenyl)-4-(3,5-dibromo-4-methoxy-phenyl)-1-[2-(4-hydroxyphenyl)ethyl]-3-pyrroline-2,5-quinone
Alternate Name(s) 3-(3,5-dibromo-4-hydroxy-phenyl)-4-(3,5-dibromo-4-methoxy-phenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-dione 3-[3,5-bis(bromanyl)-4-methoxy-phenyl]-4-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-dione
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H17Br4NO5
InChI InChI=1S/C25H17Br4NO5/c1-35-23-18(28)10-14(11-19(23)29)21-20(13-8-16(26)22(32)17(27)9-13)24(33)30(25(21)34)7-6-12-2-4-15(31)5-3-12/h2-5,8-11,31-32H,6-7H2,1H3
InChIKey KRCOALHPDSSJGT-UHFFFAOYSA-N
Molecular Weight 731.029 g/mol
SMILES Oc1c(cc(C2=C(C(N(CCc3ccc(cc3)O)C2=O)=O)c2cc(Br)c(c(c2)Br)OC)cc1Br)Br
SPLASH splash10-00di-0900011000-374ad9836001c9688c53
Source of Spectrum F-56-2701-1
Wiley ID 856572