CID 488395

Chembl26947

Structural Information

Molecular Formula
C18H23FN4O3
SMILES
CC1(CCN(C1)C2=C(C=C3C(=O)C(=CN(C3=N2)C(C)(C)C)C(=O)O)F)N
InChI
InChI=1S/C18H23FN4O3/c1-17(2,3)23-8-11(16(25)26)13(24)10-7-12(19)15(21-14(10)23)22-6-5-18(4,20)9-22/h7-8H,5-6,9,20H2,1-4H3,(H,25,26)
InChIKey
SYLREKHIKALRPX-UHFFFAOYSA-N
Compound name
7-(3-amino-3-methylpyrrolidin-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

6
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 186.5
[M+Na]+ 385.16462 196.1
[M-H]- 361.16812 188.3
[M+NH4]+ 380.20922 199.4
[M+K]+ 401.13856 191.2
[M+H-H2O]+ 345.17266 178.2
[M+HCOO]- 407.17360 199.3
[M+CH3COO]- 421.18925 217.4
[M+Na-2H]- 383.15007 186.6
[M]+ 362.17485 185.2
[M]- 362.17595 185.2
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