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]+ 384.10912 189.4
[M+Na]+ 406.09106 200.5
[M-H]- 382.09456 194.6
[M+NH4]+ 401.13566 200.1
[M+K]+ 422.06500 192.6
[M+H-H2O]+ 366.09910 179.7
[M+HCOO]- 428.10004 206.2
[M+CH3COO]- 442.11569 198.7
[M+Na-2H]- 404.07651 193.0
[M]+ 383.10129 189.0
[M]- 383.10239 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.