Spectrum VF-NPL-QTOF008063 for Irigenin, 7-Benzyl 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
WSKWDXWDFFVUKX-UHFFFAOYSA-N
C25H22O8
450.13146766399996
O=C1C(=COC=2C=C(OCC=3C=CC=CC3)C(OC)=C(O)C12)C=4C=C(O)C(OC)=C(OC)C4
InChI=1S/C25H22O8/c1-29-19-10-15(9-17(26)24(19)30-2)16-13-33-18-11-20(32-12-14-7-5-4-6-8-14)25(31-3)23(28)21(18)22(16)27/h4-11,13,26,28H,12H2,1-3H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
NP_C2_408
5.816 minutes
2.3340408102868637
0.6675348956797156
451.1367
[M+H]+
6.068369077349431 ppm
-0.0027376639999374675 Da