Spectrum VF-NPL-QTOF007134 for Clovanediol Diacetate

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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
ILEDHMVFQOCEJU-UHFFFAOYSA-N
C19H30O4
322.21440944
O=C(OC1CCC23CC1(C)CCC3C(C)(C)CC2OC(=O)C)C
InChI=1S/C19H30O4/c1-12(20)22-15-7-9-19-11-18(15,5)8-6-14(19)17(3,4)10-16(19)23-13(2)21/h14-16H,6-11H2,1-5H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
NP_C1_242
5.3783 minutes
3.9743381660679895
0.9556263271670045
345.2028
[M+Na]+
3.9960278421663795 ppm
-0.0013794399999937923 Da