Spectrum VF-NPL-QTOF002177 for 1,3-Dideacetyl-7-Deacetoxy-7-Oxokhivorin

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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
BBSPXZBAZKHYLF-HUBYRZTESA-N
C26H34O7
458.230453428
O=C1OC(C2=COC=C2)C3(C)CCC4C(C(=O)CC5C(C)(C)C(O)CC(O)C45C)(C)C63OC16
InChI=1S/C26H34O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-17,19-20,27-28H,6,8,10-11H2,1-5H3/t14?,15?,16-,17+,19+,20?,23+,24-,25+,26?/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
NP_C3_125
5.5903 minutes
4.190752935675081
0.9267909952592264
459.2366
[M+H]+
3.970563321751887 ppm
-0.001823427999966043 Da