CID 483965

8-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C19H22FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)CN
InChI
InChI=1S/C19H22FN3O3/c1-10-16-13(12-2-3-12)6-14(19(25)26)18(24)23(16)9-15(20)17(10)22-5-4-11(7-21)8-22/h6,9,11-12H,2-5,7-8,21H2,1H3,(H,25,26)
InChIKey
VFTKROGUXCUSEX-UHFFFAOYSA-N
Compound name
8-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

18
Patents

359.16452 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17180 183.8
[M+Na]+ 382.15374 194.0
[M-H]- 358.15724 189.8
[M+NH4]+ 377.19834 191.3
[M+K]+ 398.12768 186.1
[M+H-H2O]+ 342.16178 175.3
[M+HCOO]- 404.16272 199.4
[M+CH3COO]- 418.17837 219.8
[M+Na-2H]- 380.13919 180.6
[M]+ 359.16397 184.2
[M]- 359.16507 184.2
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