Spectrum VF-NPL-LTQ002383 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
positive
35
MX_C2_531_p04_E03_POS_iTree_04.raw
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.3525277118136627
0.9756425112492342
427.1362313406808
M+Na
37445.33256398917 ppm
15.994258232680806 Da