CID 461876

116162-91-5

Structural Information

Molecular Formula
C17H21FN4O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O
InChI
InChI=1S/C17H21FN4O3/c1-17(2,3)22-9-11(16(24)25)13(23)10-8-12(18)15(20-14(10)22)21-6-4-19-5-7-21/h8-9,19H,4-7H2,1-3H3,(H,24,25)
InChIKey
DEYKINRXCLHCDG-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

6
Patents

348.15976 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16704 186.4
[M+Na]+ 371.14898 194.1
[M-H]- 347.15248 184.7
[M+NH4]+ 366.19358 193.8
[M+K]+ 387.12292 188.0
[M+H-H2O]+ 331.15702 176.0
[M+HCOO]- 393.15796 193.7
[M+CH3COO]- 407.17361 210.3
[M+Na-2H]- 369.13443 187.6
[M]+ 348.15921 181.9
[M]- 348.16031 181.9
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