CID 25197803

Chembl463827

Structural Information

Molecular Formula
C24H32N4O5
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCC(CC3)N4CCCCC4)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C24H32N4O5/c1-24(2,3)27-15-18(23(30)31)22(29)17-13-21(28(32)33)20(14-19(17)27)26-11-7-16(8-12-26)25-9-5-4-6-10-25/h13-16H,4-12H2,1-3H3,(H,30,31)
InChIKey
ACTDDJNSODLSTK-UHFFFAOYSA-N
Compound name
1-tert-butyl-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

456.23727 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.24455 210.2
[M+Na]+ 479.22649 211.2
[M-H]- 455.22999 213.8
[M+NH4]+ 474.27109 213.1
[M+K]+ 495.20043 202.4
[M+H-H2O]+ 439.23453 203.0
[M+HCOO]- 501.23547 216.7
[M+CH3COO]- 515.25112 227.6
[M+Na-2H]- 477.21194 211.4
[M]+ 456.23672 202.2
[M]- 456.23782 202.2
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.