Spectrum CCMSLIB00000845870 for NCGC00381050-01!7-(5,7-dimethoxy-4-oxochromen-2-yl)-6-hydroxyheptanoic acid

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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/C18H22O7/c1-23-12-9-15(24-2)18-14(20)8-13(25-16(18)10-12)7-11(19)5-3-4-6-17(21)22/h8-11,19H,3-7H2,1-2H3,(H,21,22)
C18H22O7
350.136553044
O=C(O)CCCCC(O)CC=1OC2=CC(OC)=CC(OC)=C2C(=O)C1
CRHUZHVITSVUHQ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
350.137
1
positive
G10_GG10_01_2648.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.464377750806252
0.5382686159465752
351.144
[M+H]+
1.4895427516243487 ppm
-5.230439999763803E-4 Da