CID 16728041

Chembl226374

Structural Information

Molecular Formula
C17H11NO5
SMILES
C1=CC=C2C(=C1)C3=C(C=C(C=C3)C(=O)CC(=O)C(=O)O)NC2=O
InChI
InChI=1S/C17H11NO5/c19-14(8-15(20)17(22)23)9-5-6-11-10-3-1-2-4-12(10)16(21)18-13(11)7-9/h1-7H,8H2,(H,18,21)(H,22,23)
InChIKey
MEYJNJQWKBYQOS-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(6-oxo-5H-phenanthridin-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.06372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07100 164.8
[M+Na]+ 332.05294 173.7
[M-H]- 308.05644 166.8
[M+NH4]+ 327.09754 178.3
[M+K]+ 348.02688 169.0
[M+H-H2O]+ 292.06098 157.3
[M+HCOO]- 354.06192 181.8
[M+CH3COO]- 368.07757 202.1
[M+Na-2H]- 330.03839 169.9
[M]+ 309.06317 166.9
[M]- 309.06427 166.9
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.