Spectrum VF-NPL-QEHF004837 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
RSDDHGSKLOSQFK-RVDMUPIBSA-N
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

Mass Spectral Metadata

NameValue
35HCD
MX_C2_254_p02_H03_NEG_QEHF_1150.raw
13
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.4440913271455578
0.2672917935079649
297.1495971679688
[M-H]-
0.0720042408823355 ppm
-2.1396031172571384E-5 Da