CID 458123

Ethyl 2-[3-[2-(1-naphthyl)ethyl]-2,4,5-trioxo-cyclopentyl]-2-oxo-acetate

Structural Information

Molecular Formula
C21H18O6
SMILES
CCOC(=O)C(=O)C1C(=O)C(C(=O)C1=O)CCC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H18O6/c1-2-27-21(26)20(25)16-17(22)15(18(23)19(16)24)11-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15-16H,2,10-11H2,1H3
InChIKey
IGABUXZUCCIIPS-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(2-naphthalen-1-ylethyl)-2,4,5-trioxocyclopentyl]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.11035 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11763 182.1
[M+Na]+ 389.09957 189.4
[M-H]- 365.10307 189.8
[M+NH4]+ 384.14417 197.1
[M+K]+ 405.07351 185.8
[M+H-H2O]+ 349.10761 175.1
[M+HCOO]- 411.10855 201.7
[M+CH3COO]- 425.12420 217.0
[M+Na-2H]- 387.08502 180.0
[M]+ 366.10980 186.1
[M]- 366.11090 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.