Spectrum VF-NPL-QTOF008759 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
WBEFPLHFVLPKHQ-UHFFFAOYSA-N
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
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

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_UC_534
4.908 minutes
3.759351815446308
0.9219662276958434
443.2036
[M+Na]+
2.19620057238611 ppm
-9.733640000035848E-4 Da