Spectrum VF-NPL-QTOF006327 for [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 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
DOUKEKLEUAGITQ-NJHPPEEMSA-N
C21H24ClNO4
389.139385928
O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)NC=C2C1=O)C)C
InChI=1S/C21H24ClNO4/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-23-15)19(25)21(5,27-14(4)24)20(26)18(16)22/h7-12,23H,6H2,1-5H3/b8-7+,13-9+

Mass Spectral Metadata

NameValue
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_UC_999
5.6755 minutes
1.4373350591727474
0.5184090404910919
390.1459
[M+H]+
3.731752659815828 ppm
-0.00145592800004124 Da
MS2
LC-ESI-QTOF