CID 465560

Pd162287

Structural Information

Molecular Formula
C21H28FN3O3
SMILES
CC(C)N1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C21H28FN3O3/c1-13(2)23-6-8-24(9-7-23)18-11-17-14(10-16(18)22)19(26)15(20(27)28)12-25(17)21(3,4)5/h10-13H,6-9H2,1-5H3,(H,27,28)
InChIKey
UKNGWYOQIFIXGB-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

389.21146 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.21874 196.6
[M+Na]+ 412.20068 203.5
[M-H]- 388.20418 197.3
[M+NH4]+ 407.24528 204.6
[M+K]+ 428.17462 198.4
[M+H-H2O]+ 372.20872 186.3
[M+HCOO]- 434.20966 204.4
[M+CH3COO]- 448.22531 223.7
[M+Na-2H]- 410.18613 194.6
[M]+ 389.21091 194.6
[M]- 389.21201 194.6
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.