Spectrum VF-NPL-QTOF000523 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
ITOTUSMHIQFNHJ-MRXNPFEDSA-N
C21H20O4
336.13615912
O=C1C2=C(OC)C=C3OC(C=CC3=C2OC(C=4C=CC=CC4)C1)(C)C
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

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C1_325
5.8243 minutes
3.2546993083294096
0.9767405627088239
359.1248
[M+Na]+
3.144088071974062 ppm
-0.0011291200000300705 Da