Spectrum VF-NPL-QTOF008075 for isochromophilone VI

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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
ZQLIAKJHIRHCFA-XIIQHIPDSA-N
C23H28ClNO5
433.165600676
O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)N(C=C2C1=O)CCO)C)C
InChI=1S/C23H28ClNO5/c1-6-14(2)11-15(3)7-8-17-12-18-19(13-25(17)9-10-26)21(28)23(5,30-16(4)27)22(29)20(18)24/h7-8,11-14,26H,6,9-10H2,1-5H3/b8-7+,15-11+/t14-,23+/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_C1_346
5.567 minutes
0.750244812881494
0.4187196025841139
434.1718
[M+H]+
4.0782842183169565 ppm
-0.0017706759999782662 Da