Spectrum CCMSLIB00000845681 for NCGC00380398-01!2-[(3,6-dihydroxy-5-methoxy-7-methyl-4-oxochromen-2-yl)amino]propanoic 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/C14H15NO7/c1-5-4-7-8(12(21-3)9(5)16)10(17)11(18)13(22-7)15-6(2)14(19)20/h4,6,15-16,18H,1-3H3,(H,19,20)
C14H15NO7
309.08485182
O=C(O)C(NC=1OC=2C=C(C(O)=C(OC)C2C(=O)C1O)C)C
WSUXEZDMDYGUMC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
309.085
1
positive
A5_RA5_01_2888.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.277917612896015
0.5519368647529821
310.092
[M+H]+
2.6502457335202196 ppm
-8.218199999987519E-4 Da