Spectrum CCMSLIB00000845495 for NCGC00179704-03!2-(8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)
C15H24O3
252.17254462799997
O=C(O)C(=C)C1CCC2(C)CCCC(O)(C)C2C1
FXKCXGBBUBCRPU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
252.173
1
positive
G2_GG2_01_2719.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.681861932113513
0.7848196348986248
270.207
[M+NH4]+
15.26469706558148 ppm
-0.004124627999999575 Da