Spectrum CCMSLIB00005722751 for NCGC00347765-02![(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate [IIN-based on: CCMSLIB00000846974]

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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/C23H28ClNO5/c1-6-14(2)11-15(3)7-8-17-12-18-19(13-25(17)9-10-26)21(28)23(5,30-16(4)27)22(29)20(18)24/h7-8,11-14,26H,6,9-10H2,1-5H3/b8-7+,15-11+/t14-,23+/m0/s1
C23H28ClNO5
433.165600676
O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)N(C=C2C1=O)CCO)C)C
ZQLIAKJHIRHCFA-XIIQHIPDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
433.165
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
1.7838148625040444
0.5689102704899877
889.319
[2M+Na]+
2.2166983951259884 ppm
-0.001971352000055049 Da