CID 146580

116163-01-0

Structural Information

Molecular Formula
C17H21FN4O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3CCC(C3)N)F)C(=O)O
InChI
InChI=1S/C17H21FN4O3/c1-17(2,3)22-8-11(16(24)25)13(23)10-6-12(18)15(20-14(10)22)21-5-4-9(19)7-21/h6,8-9H,4-5,7,19H2,1-3H3,(H,24,25)
InChIKey
NEKSSSDVZISHLK-UHFFFAOYSA-N
Compound name
7-(3-aminopyrrolidin-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

5
References

12
Patents

348.15976 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16704 183.8
[M+Na]+ 371.14898 192.8
[M-H]- 347.15248 185.5
[M+NH4]+ 366.19358 195.2
[M+K]+ 387.12292 187.8
[M+H-H2O]+ 331.15702 175.0
[M+HCOO]- 393.15796 196.9
[M+CH3COO]- 407.17361 215.0
[M+Na-2H]- 369.13443 182.9
[M]+ 348.15921 181.8
[M]- 348.16031 181.8
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