Spectrum VF-NPL-QTOF009211 for ostruthin

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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
INBMTJJPUABOQJ-VGOFMYFVSA-N
C19H22O3
298.15689456399997
O=C1OC=2C=C(O)C(=CC2C=C1)CC=C(C)CCC=C(C)C
InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C1_258
5.9155 minutes
2.887862062286034
0.7500652860693908
299.163
[M+H]+
6.232602293595952 ppm
-0.0018645639999590458 Da