Spectrum CCMSLIB00004684209 for L-Prolyl-L-isoleucine

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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
C11H20N2O3
228.1473925
O=C(O)C(NC(=O)C1NCCC1)C(C)CC
InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
OCYROESYHWUPBP-CIUDSAMLSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
0.0
1
f.lfnothias/TEMP/201809_TEMP_REFERENCE_N_ACYL_AMIDES/L-Prolyl-L_isoleucine.mzML;
MS2
GNPS-LIBRARY
Dorrestein, lfnothias
positive
1.086398431515487
0.17329426481119753
229.15
[M+H]+
23.401701941914567 ppm
-0.005362499999989723 Da