Spectrum CCMSLIB00000847829 for NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate

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
n/a
n/a
InChI=1S/C23H26ClNO6/c1-4-5-6-7-8-9-15-11-17-18(13-25-15)21(29)23(3,22(30)20(17)24)31-19(28)12-16(27)10-14(2)26/h4-9,11,13-14,16,25-27H,10,12H2,1-3H3/b5-4+,7-6+,9-8+
C23H26ClNO6
447.14486523200003
O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC=CC=CC)NC=C2C1=O)C)CC(O)CC(O)C
NCHVDWWMGYMNEG-ZAJAATJQSA-N

Mass Spectral Metadata

NameValue
1
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
447.145
positive
E12_GE12_01_2637.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.9869791502545344
0.6395117879878098
448.152
[M+H]+
1.8637248077497182 ppm
-8.352320000426516E-4 Da