Spectrum VF-NPL-LTQ002357 for (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

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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/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1
C20H26O4
330.183109312
O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(=O)CC12)C(O)(C)C)C
MXPXAZNVQUWDFH-NSISKUIASA-N

Mass Spectral Metadata

NameValue
35
MX_C2_519_p23_A06_POS_iTree_05.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.9859526434311667
0.4281937924600801
369.2047702955163
M-H
108419.33854613152 ppm
40.0289369835163 Da