Spectrum VF-NPL-LTQ007334 for Convallatoxin

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
35
NP_C5_10_p6_D07_POS_iTree_08.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.677491447537111
0.7285252791052655
589.2295606659679
M+H
64395.60343693978 ppm
37.94379312196793 Da