Spectrum VF-NPL-QTOF009123 for Nobiletin

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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
MRIAQLRQZPPODS-UHFFFAOYSA-N
C21H22O8
402.131467664
O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=C(OC)C3
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
NP_C4_10
5.312 minutes
1.2394166904181274
0.6917316256473344
425.1198
[M+Na]+
3.381785557944891 ppm
-0.0014376640000364205 Da