Spectrum VF-NPL-QEHF018500 for (3Z)-3-[[1,6-dimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione

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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/C24H33NO4/c1-5-6-7-8-17-11-10-16-13-14(2)9-12-18(16)24(17,4)22(28)19-21(27)20(15(3)26)25-23(19)29/h5-8,10-11,14-18,20,26,28H,9,12-13H2,1-4H3,(H,25,29)/b6-5+,8-7+,22-19-
C24H33NO4
399.24095853600005
O=C1C(C(O)=NC1C(O)C)=C(O)C2(C)C(C=CC=CC)C=CC3CC(C)CCC32
AIFXMSDWXBFQTF-SNXGECCISA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1566_p20_F07_2.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.767212716258966
0.7690939881062802
400.2482299804688
[M+H]+
1.7453057350886243 ppm
-6.985555312439828E-4 Da