Spectrum VF-NPL-QEHF020988 for 2,4-bis(3-methylbut-2-enyl)-5-pentylbenzene-1,3-diol

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
65HCD
MX_UC_1954_p25_B06_6.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.219953349492943
0.6983633567756099
355.203369140625
[M+K]+
380.51757139013705 ppm
-0.13516112337498498 Da