Spectrum CCMSLIB00000847645 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
positive
C5_GC5_01_2617.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.1231815643988865
0.8972957613451844
370.069
[M+NH4]+
12.323204591629569 ppm
-0.004560436000019763 Da