CID 488656

Chembl29985

Structural Information

Molecular Formula
C18H23FN4O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3CCC(C3)CN)F)C(=O)O
InChI
InChI=1S/C18H23FN4O3/c1-18(2,3)23-9-12(17(25)26)14(24)11-6-13(19)16(21-15(11)23)22-5-4-10(7-20)8-22/h6,9-10H,4-5,7-8,20H2,1-3H3,(H,25,26)
InChIKey
VYINSVRGRYPLPD-UHFFFAOYSA-N
Compound name
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

362.1754 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18268 188.3
[M+Na]+ 385.16462 196.8
[M-H]- 361.16812 189.7
[M+NH4]+ 380.20922 199.0
[M+K]+ 401.13856 191.5
[M+H-H2O]+ 345.17266 179.2
[M+HCOO]- 407.17360 201.0
[M+CH3COO]- 421.18925 217.9
[M+Na-2H]- 383.15007 186.9
[M]+ 362.17485 186.6
[M]- 362.17595 186.6
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