CID 488650

Chembl286507

Structural Information

Molecular Formula
C19H24FN3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCC(C3)CN)F)C(=O)O
InChI
InChI=1S/C19H24FN3O3/c1-19(2,3)23-10-13(18(25)26)17(24)12-6-14(20)16(7-15(12)23)22-5-4-11(8-21)9-22/h6-7,10-11H,4-5,8-9,21H2,1-3H3,(H,25,26)
InChIKey
AZGBDENTKYNCPV-UHFFFAOYSA-N
Compound name
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

361.18018 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18746 187.5
[M+Na]+ 384.16940 195.6
[M-H]- 360.17290 190.1
[M+NH4]+ 379.21400 199.7
[M+K]+ 400.14334 190.4
[M+H-H2O]+ 344.17744 179.1
[M+HCOO]- 406.17838 201.2
[M+CH3COO]- 420.19403 218.0
[M+Na-2H]- 382.15485 185.6
[M]+ 361.17963 185.6
[M]- 361.18073 185.6
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

patents stripe