CID 481123

Chembl124475

Structural Information

Molecular Formula
C22H26N6O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC=CC=N4)N)C(=O)O
InChI
InChI=1S/C22H26N6O3/c1-22(2,3)28-13-15(20(30)31)19(29)14-11-16(23)18(12-17(14)28)26-7-9-27(10-8-26)21-24-5-4-6-25-21/h4-6,11-13H,7-10,23H2,1-3H3,(H,30,31)
InChIKey
UKRICKUSEDTHOM-UHFFFAOYSA-N
Compound name
6-amino-1-tert-butyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.20663 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.21391 209.1
[M+Na]+ 445.19585 215.9
[M-H]- 421.19935 211.4
[M+NH4]+ 440.24045 211.7
[M+K]+ 461.16979 208.9
[M+H-H2O]+ 405.20389 196.8
[M+HCOO]- 467.20483 217.3
[M+CH3COO]- 481.22048 229.9
[M+Na-2H]- 443.18130 210.4
[M]+ 422.20608 205.6
[M]- 422.20718 205.6
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.