CID 25197398

Chembl464091

Structural Information

Molecular Formula
C23H28N4O5
SMILES
C1CCN(CC1)C2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)[N+](=O)[O-]
InChI
InChI=1S/C23H28N4O5/c28-22-17-12-21(27(31)32)20(13-19(17)26(16-4-5-16)14-18(22)23(29)30)25-10-6-15(7-11-25)24-8-2-1-3-9-24/h12-16H,1-11H2,(H,29,30)
InChIKey
QXZKFGHEAOOAIX-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.20596 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.21324 204.3
[M+Na]+ 463.19518 207.3
[M-H]- 439.19868 210.8
[M+NH4]+ 458.23978 203.3
[M+K]+ 479.16912 196.6
[M+H-H2O]+ 423.20322 197.2
[M+HCOO]- 485.20416 213.6
[M+CH3COO]- 499.21981 225.2
[M+Na-2H]- 461.18063 204.3
[M]+ 440.20541 197.6
[M]- 440.20651 197.6
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.