Spectrum VF-NPL-QEHF007945 for 9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-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/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)
C20H28O3
316.20384475599997
O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(O)CC12)C(C)C)C
GPFVBJYXFRIOFB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_584_p13_D11_POS_QEHF_216.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.590516754761893
0.8067182383836218
334.2376708984375
[M+NH4]+
14.222985547119166 ppm
-0.004753857562491248 Da