Spectrum VF-NPL-QEHF013480 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
35HCD
NP_C3_116_p5_C11_NEG_QEHF_120.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.284297637905998
0.7017924235594757
541.2443237304688
[M-H]-
0.03128803033117149 ppm
1.6934468817453308E-5 Da