Spectrum VF-NPL-LTQ000856 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_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.7566405091525175
0.9027346457930336
335.1842627431832
M-H
165.22142993808387 ppm
0.055379623183171134 Da