Spectrum CCMSLIB00000853695 for NCGC00180680-03_C20H28O2_(5beta,8alpha,10alpha)-Kaura-9(11),16-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/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14-,15-,18+,19+,20+/m0/s1
C20H28O2
300.208930136
O=C(O)C1(C)CCCC2(C3=CCC4C(=C)CC3(CCC12)C4)C
RJIPNPHMQGDUBW-LGEIONFXSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
300.209
1
positive
E6_RE6_01_8031.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.150073067143671
0.8410365772285365
301.216
[M+H]+
2.9883405927450273 ppm
-9.001359999842862E-4 Da