Spectrum VF-NPL-QEHF021392 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
MX_UC_256_p4_H03_POS_QEHF_794.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.006301837171546
0.6839104734585886
315.1356811523438
[M+K]+
428.9056547386504 ppm
-0.1351634756561566 Da