CID 483166

1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(2-methyl-2,7-diazabicyclo[3.3.0]oct-7-yl)-4-oxo- 3-quinolinecarboxylic acid

Structural Information

Molecular Formula
C20H21F2N3O3
SMILES
CN1CCC2C1CN(C2)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI
InChI=1S/C20H21F2N3O3/c1-23-5-4-10-7-24(9-15(10)23)18-14(21)6-12-17(16(18)22)25(11-2-3-11)8-13(19(12)26)20(27)28/h6,8,10-11,15H,2-5,7,9H2,1H3,(H,27,28)
InChIKey
MHMQUOQTBWIDJO-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

389.1551 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16238 193.3
[M+Na]+ 412.14432 204.6
[M-H]- 388.14782 198.1
[M+NH4]+ 407.18892 201.4
[M+K]+ 428.11826 195.6
[M+H-H2O]+ 372.15236 184.4
[M+HCOO]- 434.15330 204.4
[M+CH3COO]- 448.16895 201.6
[M+Na-2H]- 410.12977 186.9
[M]+ 389.15455 193.5
[M]- 389.15565 193.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.