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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.