CID 469550

Chembl352000

Structural Information

Molecular Formula
C20H21F2N3O3
SMILES
CN1CC2CCC1CN2C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI
InChI=1S/C20H21F2N3O3/c1-23-7-12-5-4-11(23)8-24(12)18-15(21)6-13-17(16(18)22)25(10-2-3-10)9-14(19(13)26)20(27)28/h6,9-12H,2-5,7-8H2,1H3,(H,27,28)
InChIKey
AJTUHKLZAPUJNI-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

389.1551 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16238 197.7
[M+Na]+ 412.14432 206.0
[M-H]- 388.14782 194.2
[M+NH4]+ 407.18892 205.0
[M+K]+ 428.11826 197.5
[M+H-H2O]+ 372.15236 186.1
[M+HCOO]- 434.15330 198.5
[M+CH3COO]- 448.16895 202.5
[M+Na-2H]- 410.12977 199.7
[M]+ 389.15455 199.5
[M]- 389.15565 199.5
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