Spectrum VF-NPL-LTQ000738 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
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+
C19H22O3
298.156894564
O=C1OC=2C=C(O)C(=CC2C=C1)CC=C(C)CCC=C(C)C
INBMTJJPUABOQJ-VGOFMYFVSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_258_p24_D07_NEG_iTree_04.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.0188802288752334
0.9274247515567675
297.22526295979816
M-H
254.50190554075925 ppm
0.07564439579812188 Da