CID 461896

Pd126889

Structural Information

Molecular Formula
C20H21F2N3O3
SMILES
C1CC2CN(CC(C1)N2)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI
InChI=1S/C20H21F2N3O3/c21-15-6-13-17(25(12-4-5-12)9-14(19(13)26)20(27)28)16(22)18(15)24-7-10-2-1-3-11(8-24)23-10/h6,9-12,23H,1-5,7-8H2,(H,27,28)
InChIKey
YTRWOBCYWGRJIQ-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

389.1551 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16238 197.4
[M+Na]+ 412.14432 206.2
[M-H]- 388.14782 197.7
[M+NH4]+ 407.18892 201.2
[M+K]+ 428.11826 196.9
[M+H-H2O]+ 372.15236 185.7
[M+HCOO]- 434.15330 202.5
[M+CH3COO]- 448.16895 202.8
[M+Na-2H]- 410.12977 195.6
[M]+ 389.15455 192.7
[M]- 389.15565 192.7
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

No patent data available for this compound.