Spectrum CCMSLIB00000845213 for NCGC00380847-01!(1R)-2-chloro-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione

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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
n/a
n/a
InChI=1S/C16H13ClO7/c1-16(21)10-7-4-6(22-2)5-8(18)9(7)15(20)24-12(10)11(19)13(23-3)14(16)17/h4-5,18,21H,1-3H3/t16-/m1/s1
C16H13ClO7
352.034980436
O=C1OC=2C(=O)C(OC)=C(Cl)C(O)(C2C=3C=C(OC)C=C(O)C13)C
UMKWAHOXPWRVRW-MRXNPFEDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
352.035
1
negative
C5_GC5_01_3115.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.8998857272442047
0.8251098875889046
397.033
[M+FA-H]-