Spectrum CCMSLIB00005719449 for Barbatic 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
C19H20O7
360.12090298
InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)
O=C(O)C1=C(O)C(=C(OC(=O)C2=C(O)C(=C(OC)C=C2C)C)C=C1C)C
NMKBRSYSHBPUPY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
360.121
1
NEG_045_Barbatic_acid_Comp_2Mm2HpNa_@286.021_merged.mzXML
MS2
LDB_NEGATIVE
Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
negative
1.6076493144394903
0.6267762401478908
741.216
[2M-2H+Na]-