Spectrum CCMSLIB00000854715 for NCGC00380856-01_C13H16O5_8-Methyl-3,4,6,10b-tetrahydropyrano[3,2-c]isochromene-4a,7,9(2H)-triol

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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/C13H16O5/c1-7-10(14)5-8-9(11(7)15)6-18-13(16)3-2-4-17-12(8)13/h5,12,14-16H,2-4,6H2,1H3
C13H16O5
252.099773612
OC=1C=C2C(=C(O)C1C)COC3(O)CCCOC23
IVGBZDPNMAOBQK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
252.1
1
positive
E3_RE3_01_7964.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.0756227739223276
0.8721804683476327
275.089
[M+Na]+
1.9761313611278652 ppm
-5.436120000013034E-4 Da