CID 488385

Chembl26023

Structural Information

Molecular Formula
C20H24FN3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CC4CCC3CN4)F)C(=O)O
InChI
InChI=1S/C20H24FN3O3/c1-20(2,3)24-10-14(19(26)27)18(25)13-6-15(21)17(7-16(13)24)23-9-11-4-5-12(23)8-22-11/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,26,27)
InChIKey
XRSXCUKNZCMZCH-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(2,5-diazabicyclo[2.2.2]octan-2-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

373.18018 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18746 193.6
[M+Na]+ 396.16940 198.4
[M-H]- 372.17290 186.6
[M+NH4]+ 391.21400 205.7
[M+K]+ 412.14334 192.9
[M+H-H2O]+ 356.17744 184.4
[M+HCOO]- 418.17838 192.7
[M+CH3COO]- 432.19403 198.4
[M+Na-2H]- 394.15485 199.3
[M]+ 373.17963 193.0
[M]- 373.18073 193.0
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

patents stripe