CID 481121

Chembl122421

Structural Information

Molecular Formula
C25H30N4O4
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=C(C=C4)OC)N)C(=O)O
InChI
InChI=1S/C25H30N4O4/c1-25(2,3)29-15-19(24(31)32)23(30)18-13-20(26)22(14-21(18)29)28-11-9-27(10-12-28)16-5-7-17(33-4)8-6-16/h5-8,13-15H,9-12,26H2,1-4H3,(H,31,32)
InChIKey
INNUGQCXTDRNAN-UHFFFAOYSA-N
Compound name
6-amino-1-tert-butyl-7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.2267 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.23398 214.5
[M+Na]+ 473.21592 220.5
[M-H]- 449.21942 219.2
[M+NH4]+ 468.26052 218.8
[M+K]+ 489.18986 214.9
[M+H-H2O]+ 433.22396 202.9
[M+HCOO]- 495.22490 224.5
[M+CH3COO]- 509.24055 236.6
[M+Na-2H]- 471.20137 213.7
[M]+ 450.22615 212.9
[M]- 450.22725 212.9
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.