Spectrum VF-NPL-QEHF021397 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
35HCD
MX_UC_256_p4_H03_POS_QEHF_798.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.249542056257927
0.6945855743544542
277.1798095703125
[M+H]+
2.5436834254340837 ppm
-7.050576874689796E-4 Da