Spectrum VF-NPL-QEHF004846 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
35HCD
MX_C2_254_p02_H03_POS_QEHF_1146.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.4235927101782835
0.7131910325898193
316.1907043457031
[M+NH4]+
15.086522884157059 ppm
-0.004770218296869189 Da