CID 3012858

Chembl188531

Structural Information

Molecular Formula
C20H19N5O5
SMILES
CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=CC=N4)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C20H19N5O5/c1-22-12-14(20(27)28)19(26)13-10-17(25(29)30)16(11-15(13)22)23-6-8-24(9-7-23)18-4-2-3-5-21-18/h2-5,10-12H,6-9H2,1H3,(H,27,28)
InChIKey
KSHNRCGDGUGBJL-UHFFFAOYSA-N
Compound name
1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.1386 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.14588 195.0
[M+Na]+ 432.12782 200.2
[M-H]- 408.13132 199.0
[M+NH4]+ 427.17242 198.4
[M+K]+ 448.10176 190.4
[M+H-H2O]+ 392.13586 186.7
[M+HCOO]- 454.13680 207.3
[M+CH3COO]- 468.15245 217.9
[M+Na-2H]- 430.11327 199.5
[M]+ 409.13805 190.7
[M]- 409.13915 190.7
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.