Spectrum VF-NPL-QEHF022541 for methyl 10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

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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/C23H32O7/c1-11(2)13-9-14-17(15(25)10-13)23(5)16(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,16,18-20,25-27H,7-8H2,1-6H3
C23H32O7
420.214803364
O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(O)CCC(C(=O)OC)(C)C13)C(C)C)C
WBEFPLHFVLPKHQ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_534_p7_F08_NEG_QEHF_99.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.030723502035048
0.5714782677174494
419.20751953125
[M-H]-
0.01868466003460566 ppm
-7.832749986391718E-6 Da