Spectrum VF-NPL-QEHF007419 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
65HCD
MX_C2_531_p04_E03_POS_QEHF_948.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.127852547553686
0.7110691774878988
389.1594848632812
[M+H]+
1.7685415505920237 ppm
-6.882447187877005E-4 Da