Spectrum VF-NPL-QEHF018513 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
positive
65HCD
MX_UC_1566_p20_F07_8.raw
17
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.029502247331363
0.6916412930076571
417.2747802734375
[M+NH4]+
11.403187509815465 ppm
-0.004758262562575055 Da