Spectrum CCMSLIB00005722605 for NCGC00347866-02!N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide [IIN-based on: CCMSLIB00000848485]

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/C21H22N2O9/c1-23(12-8-10-4-6-14(29-2)17(30-3)16(10)31-20(12)27)19(26)11-9-21(28)15(25)7-5-13(24)18(21)32-22-11/h4-8,13,15,18,24-25,28H,9H2,1-3H3
C21H22N2O9
446.132530284
O=C1OC=2C(OC)=C(OC)C=CC2C=C1N(C(=O)C3=NOC4C(O)C=CC(O)C4(O)C3)C
PCMUPOUDXMFDRE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
1
LC-ESI
Commercial
Orbitrap
446.132
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
0.6228696847381638
0.38701069480595307
469.122
[M+Na]+
0.640097884965584 ppm
-3.0028399999082467E-4 Da