Spectrum CCMSLIB00005722185 for NCGC00380977-01!6-[(1E,3E,5E,7E)-8-[(2R,3S,4S,5S)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one [IIN-based: Match]

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/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-13-19(27-6)16(2)20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m0/s1
C23H30O6
402.20423867999995
O=C1OC(C=CC=CC=CC(=CC2(OC(C)C(O)(C)C2O)C)C)=CC(OC)=C1C
QPSHETAOAVLQIF-AYGDVHJDSA-N

Mass Spectral Metadata

NameValue
403.212
LC-ESI
Commercial
Orbitrap
402.205
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
3.8709768661599475
0.860253466204013
[M+H]+
0.5175441206051397 ppm
-2.0867999995743958E-4 Da