CID 481122

Chembl124911

Structural Information

Molecular Formula
C24H27FN4O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=C(C=C4)F)N)C(=O)O
InChI
InChI=1S/C24H27FN4O3/c1-24(2,3)29-14-18(23(31)32)22(30)17-12-19(26)21(13-20(17)29)28-10-8-27(9-11-28)16-6-4-15(25)5-7-16/h4-7,12-14H,8-11,26H2,1-3H3,(H,31,32)
InChIKey
LIGOMQHAAOKMIO-UHFFFAOYSA-N
Compound name
6-amino-1-tert-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.20673 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.21401 211.3
[M+Na]+ 461.19595 218.1
[M-H]- 437.19945 214.8
[M+NH4]+ 456.24055 216.2
[M+K]+ 477.16989 211.3
[M+H-H2O]+ 421.20399 199.0
[M+HCOO]- 483.20493 220.5
[M+CH3COO]- 497.22058 234.0
[M+Na-2H]- 459.18140 210.0
[M]+ 438.20618 206.9
[M]- 438.20728 206.9
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.