Spectrum CCMSLIB00000848431 for NCGC00168824-02!(E)-undec-2-enedioic acid

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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
n/a
n/a
InChI=1S/C11H18O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h6,8H,1-5,7,9H2,(H,12,13)(H,14,15)/b8-6+
C11H18O4
214.120509056
O=C(O)C=CCCCCCCCC(=O)O
PRHYKPOPIDLQKJ-SOFGYWHQSA-N

Mass Spectral Metadata

NameValue
MS2
214.121
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
1
positive
E5_RE5_01_2861.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.0401855873185113
0.8419425921239584
215.128
[M+H]+
2.2268416943280664 ppm
-4.790560000174082E-4 Da