Spectrum VF-NPL-QEHF013484 for 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/C30H38O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-19,21-24H,8,10,12-13H2,1-7H3/t18?,19?,21-,22+,23+,24-,27+,28-,29+,30-/m1/s1
C30H38O9
542.251582796
O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C(=O)CC2C1(C)C)C)C6=COC=C6)C
IKFXPERBVFYFMS-DPILJLKXSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C3_116_p5_C11_POS_QEHF_118.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.113690319711101
0.7730767122907681
543.2588500976562
[M+H]+
1.2934871536903962 ppm
-7.02698343729935E-4 Da