Spectrum VF-NPL-QEHF007411 for [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate

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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/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19-/m1/s1
C21H24O7
388.152203108
O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(C)CC)C(OC(=O)C)C32
GVBNSPFBYXGREE-CDDDFZJFSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_531_p04_E03_POS_QEHF_944.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.376406667279602
0.5633013672556807
427.1153564453125
[M+K]+
316.41724102883995 ppm
-0.13514666268747533 Da