CID 488354

Chembl440728

Structural Information

Molecular Formula
C18H21FN4O3
SMILES
CCC1=C2C(=O)C(=CN(C2=NC(=C1F)N3CC[C@@H](C3)N)C4CC4)C(=O)O
InChI
InChI=1S/C18H21FN4O3/c1-2-11-13-15(24)12(18(25)26)8-23(10-3-4-10)16(13)21-17(14(11)19)22-6-5-9(20)7-22/h8-10H,2-7,20H2,1H3,(H,25,26)/t9-/m0/s1
InChIKey
LVMWCYJZLPCLKD-VIFPVBQESA-N
Compound name
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-5-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

360.15976 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16704 188.1
[M+Na]+ 383.14898 198.8
[M-H]- 359.15248 193.0
[M+NH4]+ 378.19358 194.3
[M+K]+ 399.12292 190.5
[M+H-H2O]+ 343.15702 179.0
[M+HCOO]- 405.15796 202.8
[M+CH3COO]- 419.17361 219.7
[M+Na-2H]- 381.13443 184.9
[M]+ 360.15921 188.6
[M]- 360.16031 188.6
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