CID 5743017

Chembl200148

Structural Information

Molecular Formula
C21H13N5O3
SMILES
C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=NC5=C(C=C4)C(=O)C=C(C5=O)N)C(=O)N
InChI
InChI=1S/C21H13N5O3/c22-12-8-16(27)10-5-6-14(25-18(10)20(12)28)19-17-11(7-15(26-19)21(23)29)9-3-1-2-4-13(9)24-17/h1-8,24H,22H2,(H2,23,29)
InChIKey
MKQANAVTZDPQCJ-UHFFFAOYSA-N
Compound name
1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

383.10184 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.109116 189.4
[M+Na]+ 406.091058 200.5
[M-H]- 382.094564 194.6
[M+NH4]+ 401.135663 200.1
[M+K]+ 422.064998 192.6
[M+H-H2O]+ 366.099100 179.7
[M+HCOO]- 428.100041 206.2
[M+CH3COO]- 442.115691 198.7
[M+Na-2H]- 404.076506 193.0
[M]+ 383.10129142 189.0
[M]- 383.10238858 189.0
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

No patent data available for this compound.