Spectrum VF-NPL-QEHF013552 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
35HCD
NP_C3_125_p2_C09_NEG_QEHF_04.raw
15
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.6258615256176867
0.596590154608983
457.2231750488281
[M-H]-
0.005203524209282502 ppm
-2.3791718604115886E-6 Da