CID 5743014

Chembl346794

Structural Information

Molecular Formula
C23H14N4O5
SMILES
CC(=O)NC1=CC(=O)C2=C(C1=O)N=C(C=C2)C3=C4C(=CC(=N3)C(=O)O)C5=CC=CC=C5N4
InChI
InChI=1S/C23H14N4O5/c1-10(28)24-16-9-18(29)12-6-7-15(26-20(12)22(16)30)21-19-13(8-17(27-21)23(31)32)11-4-2-3-5-14(11)25-19/h2-9,25H,1H3,(H,24,28)(H,31,32)
InChIKey
GOJPDPMDJUCTFV-UHFFFAOYSA-N
Compound name
1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

426.0964 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10368 198.4
[M+Na]+ 449.08562 208.1
[M-H]- 425.08912 202.9
[M+NH4]+ 444.13022 206.9
[M+K]+ 465.05956 201.4
[M+H-H2O]+ 409.09366 188.6
[M+HCOO]- 471.09460 212.5
[M+CH3COO]- 485.11025 206.7
[M+Na-2H]- 447.07107 201.0
[M]+ 426.09585 200.5
[M]- 426.09695 200.5
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