Spectrum VF-NPL-LTQ000853 for (2R)-5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-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/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3/t16-/m1/s1
C21H20O4
336.13615912
O=C1C2=C(OC)C=C3OC(C=CC3=C2OC(C=4C=CC=CC4)C1)(C)C
ITOTUSMHIQFNHJ-MRXNPFEDSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_325_p20_H05_01_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6667099289971705
0.9618591082756508
337.1329803466797
M-H
5944.53032930456 ppm
2.0040972266796757 Da