Spectrum CCMSLIB00000850186 for NCGC00386059-01_C20H28O3_(5xi,9xi)-12-Oxoabieta-7,13-dien-18-oic acid

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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
n/a
n/a
InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15,17H,5,7-9,11H2,1-4H3,(H,22,23)/t15?,17?,19-,20-/m1/s1
C20H28O3
316.20384475599997
O=C(O)C1(C)CCCC2(C)C3C(C=C(C(=O)C3)C(C)C)=CCC12
MRGKHDWUXCFJLK-LYBGUNNDSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
316.204
1
positive
C4_GC4_01_8164.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.5984468378155468
0.5457944079068169
317.211
[M+H]+
2.568498570208115 ppm
-8.147559999542864E-4 Da