Spectrum PM008303 for (-)-N-[3',4'-Dihydroxy-(E)-cinnamoyl]-3-hydroxy-L-tyrosine

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
359.1
InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1
GPZFXSWMDFBRGS-UXONFWTHSA-N
C18H17NO7
359.10050188400004
O=C(O)C(N=C(O)C=CC1=CC=C(O)C(O)=C1)CC2=CC=C(O)C(O)=C2

Mass Spectral Metadata

NameValue
360
PM008303
Stark T & Hofmann T
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/HCOOH
QIT
LCQ
ESI
positive
Theobroma cacao
[M+H]+
MS2
0.9458647531668585
0.8609632014161857
[M+H]+
301.31078888899765 ppm
-0.10847188400003915 Da