Spectrum VF-NPL-QEHF020981 for 2,4-bis(3-methylbut-2-enyl)-5-pentylbenzene-1,3-diol

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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/C21H32O2/c1-6-7-8-9-17-14-20(22)19(13-11-16(4)5)21(23)18(17)12-10-15(2)3/h10-11,14,22-23H,6-9,12-13H2,1-5H3
C21H32O2
316.240230264
OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCCCC
ZVLQJRXSGVAHOI-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1954_p25_B06_9.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.9615331426257154
0.578651176842134
315.2329406738281
[M-H]-
0.04311152205704365 ppm
-1.3590171874966472E-5 Da