Spectrum CCMSLIB00000851226 for NCGC00380836-01_C19H22O6_(1R,2R,4S,5R,8R,9S,10R,11S,12S)-4,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylic 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/C19H22O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h3-4,9-14,20-21H,1,5-7H2,2H3,(H,22,23)/t9-,10+,11-,12+,13-,14-,17-,18+,19-/m1/s1
C19H22O6
346.141638424
O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CC(O)C5C(=C)CC14C5
XRIRDTGIFOWQDB-CCGADRJDSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
346.142
1
negative
G11_RG11_01_8299.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.4068410980103487
0.7573317591498563
345.134
[M-H]-
1.0500964842704363 ppm
-3.6242400000219277E-4 Da