Spectrum CCMSLIB00000848935 for NCGC00180657-03!(3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione

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/C19H20O6/c1-8-5-9-7-13(22)19(25)16(14(9)12(21)6-8)17(23)10-3-2-4-11(20)15(10)18(19)24/h2-4,8,13,16,18,20,22,24-25H,5-7H2,1H3/t8-,13+,16?,18-,19+/m0/s1
C19H20O6
344.12598835999995
O=C1C2=C(CC(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1
PKPHZFVECLENRP-QDWLCUAPSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
344.126
1
positive
E9_RE9_01_2765.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
0.8022968899614978
0.41229904183962
367.115
[M+Na]+
2.0657287225077474 ppm
-7.583599999634316E-4 Da