Spectrum VF-NPL-QEHF001073 for Griseofulvin

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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/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
C17H17ClO6
352.071365944
O=C1C=C(OC)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1
DDUHZTYCFQRHIY-RBHXEPJQSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_207_p24_G11_POS_QEHF_298.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.037456170218313
0.6930065389294471
370.1051940917969
[M+NH4]+
12.839193502238825 ppm
-0.004751852203128237 Da