Spectrum CCMSLIB00005719736 for Rugulosin

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
InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3
C30H22O10
542.121296904
O=C1C2=C(O)C=3C(O)=CC(=CC3C(=O)C24C5C(=O)C6=C(O)C=7C(O)=CC(=CC7C(=O)C68C1C(O)C4C8C5O)C)C
QFDPVUTXKUGISP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Isolated
Orbitrap
542.121
1
NEG_201_Rugulosin_Comp_2MmH_@223.674_merged.mzXML
LDB_NEGATIVE
Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
negative
2.351481255561631
0.601090855626059
1083.23
[2M-H]-
4.9092141096281505 ppm
-0.005317807999972501 Da