Spectrum VF-NPL-LTQ006126 for Ursinoic Acid

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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/C15H16O5/c1-15(2)7-6-10-12(19-3)5-4-9(14(10)20-15)11(16)8-13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
C15H16O5
276.09977361200004
O=C(O)CC(=O)C1=CC=C(OC)C=2C=CC(OC21)(C)C
XUXBOSSCMLZGTA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_C1_194_p6_G06_NEG_iTree_11.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.4035781253546533
0.5822401600604228
275.0479501577524
M-H
161.9625022550184 ppm
-0.044547454247663154 Da