Spectrum VF-NPL-QEHF025200 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
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+
C21H24ClNO4
389.139385928
O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)NC=C2C1=O)C)C
DOUKEKLEUAGITQ-NJHPPEEMSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_999_p13_G06_POS_QEHF_104.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.241019913125631
0.8327778082006727
428.1025390625
[M+K]+
315.68807275933597 ppm
-0.13514686550001898 Da