Spectrum CCMSLIB00000852525 for NCGC00380255-01_C21H27ClO5_6H-2-Benzopyran-6-one, 8-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-1,7,8,8a-tetrahydro-7-hydroxy-7-methyl-, (7R,8R,8aR)-

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
167173-90-2
n/a
InChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17-,20+,21-/m0/s1
C21H27ClO5
394.154701644
O=C(OC1C2C(C=C(OC2)C=CC(=CC(C)CC)C)=C(Cl)C(=O)C1(O)C)C
MMOJJYPBNVVCGY-CTQGMABPSA-N

Mass Spectral Metadata

NameValue
1
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
394.155
positive
G10_GG10_01_7930.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
5.279483871111415
0.7219095817802852
395.162
[M+H]+
1.6996674782034777 ppm
-6.716440000218427E-4 Da