Spectrum CCMSLIB00005722202 for NCGC00381067-01!methyl 3,5-dimethoxy-2-[5-methoxy-6-(2-methoxypropyl)-4-oxopyran-3-carbonyl]benzoate [IIN-based on: CCMSLIB00000848091]

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/C21H24O9/c1-11(25-2)7-16-20(28-5)19(23)14(10-30-16)18(22)17-13(21(24)29-6)8-12(26-3)9-15(17)27-4/h8-11H,7H2,1-6H3
C21H24O9
420.142032348
O=C(OC)C=1C=C(OC)C=C(OC)C1C(=O)C2=COC(=C(OC)C2=O)CC(OC)C
SADAOVOLILWFIU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
420.142
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
0.410518502472335
0.13942163698313464
443.132
[M+Na]+
0.44603413880538084 ppm
1.9765199999710603E-4 Da