Spectrum PM014401 for Cyclo(Tyr-Ala)

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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
234.1
InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)
MFUNIDMQFPXVGU-UHFFFAOYSA-N
C12H14N2O3
234.10044230799997
OC1=CC=C(C=C1)CC2N=C(O)C(N=C2O)C

Mass Spectral Metadata

NameValue
PM014401
Xing J, Yang Z, Lv B, & Xiang L
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QIT
LTQ-Orbitrap XL
35%
ESI
positive
Portulaca oleracea L.
[M+H]+
MS2
1.5932582067531602
0.7251230589659291
235
[M+H]+
461.328970212638 ppm
-0.10841230799996993 Da