CID 488312

Chembl29593

Structural Information

Molecular Formula
C20H27FN4O3
SMILES
CCNCC1CCN(C1)C2=C(C=C3C(=O)C(=CN(C3=N2)C(C)(C)C)C(=O)O)F
InChI
InChI=1S/C20H27FN4O3/c1-5-22-9-12-6-7-24(10-12)18-15(21)8-13-16(26)14(19(27)28)11-25(17(13)23-18)20(2,3)4/h8,11-12,22H,5-7,9-10H2,1-4H3,(H,27,28)
InChIKey
OIAGICXRRZIQDE-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

390.20673 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.21401 196.5
[M+Na]+ 413.19595 204.0
[M-H]- 389.19945 198.0
[M+NH4]+ 408.24055 206.3
[M+K]+ 429.16989 198.7
[M+H-H2O]+ 373.20399 187.0
[M+HCOO]- 435.20493 209.1
[M+CH3COO]- 449.22058 224.3
[M+Na-2H]- 411.18140 195.1
[M]+ 390.20618 196.4
[M]- 390.20728 196.4
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