Spectrum VF-NPL-LTQ006962 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
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
C26H34O7
458.230453428
O=C1OC(C2=COC=C2)C3(C)CCC4C(C(=O)CC5C(C)(C)C(O)CC(O)C45C)(C)C63OC16
BBSPXZBAZKHYLF-HUBYRZTESA-N

Mass Spectral Metadata

NameValue
35
NP_C3_125_p2_C09_iTree_POS_34.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.5741733413124144
0.7427494227799987
459.23662038949817
M-H
4384.32579655886 ppm
2.0134429614981855 Da