Spectrum PM008307 for (-)-N-[4'-Hydroxy-(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
343.11
InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+/t14-/m0/s1
UUXSHXGLOWJTDV-PXYYCUNGSA-N
C18H17NO6
343.10558726399995
O=C(O)C(N=C(O)C=CC1=CC=C(O)C=C1)CC2=CC=C(O)C(O)=C2

Mass Spectral Metadata

NameValue
PM008307
Stark T & Hofmann T
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/HCOOH
QIT
LCQ
ESI
positive
Theobroma cacao
[M+H]+
MS2
1.613611038737305
0.9005734678396863
344
[M+H]+
330.1083255812527 ppm
-0.11355726399995092 Da