CID 488346

Chembl148890

Structural Information

Molecular Formula
C18H23FN4O3
SMILES
CC1=C2C(=O)C(=CN(C2=NC(=C1F)N3CC[C@@H](C3)N)C(C)(C)C)C(=O)O
InChI
InChI=1S/C18H23FN4O3/c1-9-12-14(24)11(17(25)26)8-23(18(2,3)4)15(12)21-16(13(9)19)22-6-5-10(20)7-22/h8,10H,5-7,20H2,1-4H3,(H,25,26)/t10-/m0/s1
InChIKey
HARKKFDJIMGAFT-JTQLQIEISA-N
Compound name
7-[(3S)-3-aminopyrrolidin-1-yl]-1-tert-butyl-6-fluoro-5-methyl-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

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18268 188.8
[M+Na]+ 385.16462 198.2
[M-H]- 361.16812 190.6
[M+NH4]+ 380.20922 199.8
[M+K]+ 401.13856 193.0
[M+H-H2O]+ 345.17266 180.1
[M+HCOO]- 407.17360 201.4
[M+CH3COO]- 421.18925 219.3
[M+Na-2H]- 383.15007 186.6
[M]+ 362.17485 187.5
[M]- 362.17595 187.5
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