CID 5271827

3-quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methyl-7-(octahydro-6h-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-

Structural Information

Molecular Formula
C21H24FN3O3
SMILES
CC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
InChI
InChI=1S/C21H24FN3O3/c1-11-18-14(20(26)15(21(27)28)9-25(18)13-4-5-13)7-16(22)19(11)24-8-12-3-2-6-23-17(12)10-24/h7,9,12-13,17,23H,2-6,8,10H2,1H3,(H,27,28)
InChIKey
LBIDHBYCTAZWKZ-UHFFFAOYSA-N
Compound name
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.18018 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.18746 196.4
[M+Na]+ 408.16940 205.4
[M-H]- 384.17290 200.0
[M+NH4]+ 403.21400 201.8
[M+K]+ 424.14334 196.2
[M+H-H2O]+ 368.17744 186.9
[M+HCOO]- 430.17838 204.7
[M+CH3COO]- 444.19403 203.0
[M+Na-2H]- 406.15485 192.0
[M]+ 385.17963 193.5
[M]- 385.18073 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.