Spectrum VF-NPL-QEHF002914 for GRISEOFULVIN

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/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
35HCD
NP_C1_207_p9_D05_POS_QEHF_220.raw
20
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.29259885865877
0.4028917464812599
353.07861328125
[M+H]+
2.0467474460237574 ppm
-7.226627499790084E-4 Da