Spectrum VF-NPL-LTQ002360 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_NEG_iTree_07.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.4018014157325145
0.6741239835961423
329.2161437988281
M-H
122.44383389879279 ppm
0.040310486828104786 Da