Spectrum VF-NPL-LTQ001081 for (2R)-7-hydroxy-8-(2-hydroxyethyl)-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/C13H16O5/c1-7-5-10(16)12-11(17-2)6-9(15)8(3-4-14)13(12)18-7/h6-7,14-15H,3-5H2,1-2H3/t7-/m1/s1
C13H16O5
252.099773612
O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CCO
MFMBOHMTFYYVAI-SSDOTTSWSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_439_p7_C03_NEG_iTree_06.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
275 C
Arpana Vaniya
direct infusion
3.50 kV
ESI Ion Max
0.593658105215684
0.8564676043782058
251.0881779988607
M-H
17.203570370205796 ppm
-0.0043196131393301584 Da