Spectrum VF-NPL-QTOF009619 for Sappanone A Dimethyl Ether

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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
VCNDHJFYRZQMHX-KPKJPENVSA-N
C18H16O5
312.099773612
O=C1C2=CC=C(OC)C=C2OCC1=CC3=CC=C(OC)C(O)=C3
InChI=1S/C18H16O5/c1-21-13-4-5-14-17(9-13)23-10-12(18(14)20)7-11-3-6-16(22-2)15(19)8-11/h3-9,19H,10H2,1-2H3/b12-7+

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
NP_UC_2224
5.4337 minutes
3.1247849416275386
0.7513519565217599
313.1075
[M+H]+
0.7780458786931731 ppm
-2.436119999629227E-4 Da