Spectrum VF-NPL-LTQ004798 for 5-hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
InChI=1S/C15H16O6/c1-15(12-2-3-13(19)20-12)6-10(18)14-9(17)4-8(7-16)5-11(14)21-15/h4-5,12,16-17H,2-3,6-7H2,1H3
C15H16O6
292.09468823199995
O=C1OC(CC1)C2(OC3=CC(=CC(O)=C3C(=O)C2)CO)C
UTMLPTPULBHGMZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_15_p01_G03_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.15386574520537377
0.22198134757047755
309.9048325111126
M-H
60719.99628607883 ppm
18.81742027911264 Da