Spectrum VF-NPL-QEHF014951 for Convallatoxin

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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/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
C29H42O10
550.277797544
O=CC12CCC(OC3OC(C)C(O)C(O)C3O)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O
HULMNSIAKWANQO-JQKSAQOKSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C5_10_p6_D07_POS_QEHF_573.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.043326137156668
0.6850037786146407
568.3115844726562
[M+NH4]+
8.433879362552759 ppm
-0.004793071343783595 Da