Spectrum VF-NPL-QTOF006085 for [12-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienyl] 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
C22H36O4
364.261359632
O=C(OCC(=CCCC(=CCCC(=CCO)C)CO)CCC=C(C)C)C
InChI=1S/C22H36O4/c1-18(2)8-5-12-22(17-26-20(4)25)13-7-11-21(16-24)10-6-9-19(3)14-15-23/h8,10,13-14,23-24H,5-7,9,11-12,15-17H2,1-4H3/b19-14+,21-10-,22-13-
GFDOSVZSTRYXMK-VYEOVVLCSA-N

Mass Spectral Metadata

NameValue
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
MX_C1_507
5.7077 minutes
0.3564142113210333
0.2570985075876029
387.2515
[M+Na]+
0.9564017182781291 ppm
3.7036800000578296E-4 Da