Spectrum CCMSLIB00004751384 for Rugulosin

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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
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
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
QFDPVUTXKUGISP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
542.121
1
NEG_201_Rugulosin.mzXML
MS2
LDB_NEGATIVE
Joel BOUSTIE Pierre LE POGAM, Damien OLIVIER, dolivierj
negative
3.6694605257839172
0.4497705729420655
541.099
[M-H]-
27.759992163957786 ppm
-0.015020903999925395 Da