CID 510458

Ly353352

Structural Information

Molecular Formula
C22H21NO5
SMILES
CCOC(=O)CCCN1C(=O)C(C2=CC=CC=C2C1=O)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H21NO5/c1-2-28-18(24)13-8-14-23-21(26)17-12-7-6-11-16(17)19(22(23)27)20(25)15-9-4-3-5-10-15/h3-7,9-12,19H,2,8,13-14H2,1H3
InChIKey
PEQALBWXNZMLPX-UHFFFAOYSA-N
Compound name
ethyl 4-(4-benzoyl-1,3-dioxo-4H-isoquinolin-2-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.14197 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.14925 188.6
[M+Na]+ 402.13119 194.5
[M-H]- 378.13469 194.0
[M+NH4]+ 397.17579 199.5
[M+K]+ 418.10513 190.4
[M+H-H2O]+ 362.13923 178.9
[M+HCOO]- 424.14017 205.3
[M+CH3COO]- 438.15582 220.2
[M+Na-2H]- 400.11664 188.8
[M]+ 379.14142 191.3
[M]- 379.14252 191.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.