Spectrum VF-NPL-QEHF021386 for 4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one

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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/C17H24O3/c1-11-7-8-16(15(10-11)6-5-9-18)13(3)17(20)12(2)14(4)19/h5-8,10,12-13,17-18,20H,9H2,1-4H3/b6-5+
C17H24O3
276.17254462799997
O=C(C)C(C)C(O)C(C1=CC=C(C=C1C=CCO)C)C
FTTQBBNJVTYJPS-AATRIKPKSA-N

Mass Spectral Metadata

NameValue
45HCD
275.1652526855469
MX_UC_256_p4_H03_NEG_QEHF_800.raw
8
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9227024624591933
0.688139863495908
[M-H]-
0.05793774085877542 ppm
-1.5942453103434673E-5 Da