Spectrum VF-NPL-QEHF004851 for aurapten

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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/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+
C19H22O3
298.15689456399997
O=C1OC=2C=C(OCC=C(C)CCC=C(C)C)C=CC2C=C1
RSDDHGSKLOSQFK-RVDMUPIBSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_254_p02_H03_POS_QEHF_1148.raw
18
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.4367669703715773
0.4313645040032556
299.1641540527344
[M+H]+
2.3749879655358583 ppm
-7.105112655949597E-4 Da