CID 5288720

4-(5,11-dioxo-5h-indeno[1,2-c]isoquinolin-6(11h)-yl)butanoate

Structural Information

Molecular Formula
C20H15NO4
SMILES
C1=CC=C2C(=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCCC(=O)O
InChI
InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
InChIKey
AHIJTWCJGCWHMT-UHFFFAOYSA-N
Compound name
4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

333.1001 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10738 175.8
[M+Na]+ 356.08932 186.1
[M-H]- 332.09282 180.2
[M+NH4]+ 351.13392 192.5
[M+K]+ 372.06326 180.0
[M+H-H2O]+ 316.09736 168.3
[M+HCOO]- 378.09830 193.8
[M+CH3COO]- 392.11395 187.0
[M+Na-2H]- 354.07477 179.4
[M]+ 333.09955 180.0
[M]- 333.10065 180.0
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

patents stripe