Spectrum VF-NPL-LTQ002411 for Villosinol

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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/C23H22O8/c1-10(2)14-5-11-15(30-14)7-13(24)20-21(11)31-19-9-29-16-8-18(28-4)17(27-3)6-12(16)23(19,26)22(20)25/h6-8,14,19,24,26H,1,5,9H2,2-4H3
C23H22O8
426.131467664
O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O
JCJPVNDLAAXNEX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_545_p07_F04_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
425.22636159261066
M-H
240.27185950554883 ppm
0.10216992861063545 Da