Spectrum VF-NPL-LTQ001465 for (2R)-8-ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-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/C13H16O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h6-7,14H,4-5H2,1-3H3/t7-/m1/s1
C13H16O4
236.104858992
O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CC
BPIMOIWHAHUBPJ-SSDOTTSWSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_602_p01_C08_POS_iTree_08.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.47623452280835965
0.4334873437340822
275.0957818282278
M+H
138071.7384461558 ppm
37.98295283622781 Da