Spectrum VF-NPL-QEHF001928 for [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate

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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/C21H26O5/c1-15(22)26-19(12-8-16-6-10-18(23)11-7-16)5-3-2-4-17-9-13-20(24)21(25)14-17/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3
C21H26O5
358.178023932
O=C(OC(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C(O)=C2)C
HLPXMGYELYMAQM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_530_p3_D09_NEG_QEHF_130.raw
16
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.2279822789913037
0.4103592644958134
357.1707458496094
[M-H]-
0.005830238429633704 ppm
-2.0823906083933252E-6 Da