CID 479636

Chembl418295

Structural Information

Molecular Formula
C19H21F2N3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)(CN)F
InChI
InChI=1S/C19H21F2N3O3/c1-10-15-12(11-2-3-11)6-13(18(26)27)17(25)24(15)7-14(20)16(10)23-5-4-19(21,8-22)9-23/h6-7,11H,2-5,8-9,22H2,1H3,(H,26,27)
InChIKey
GDZLOKRPGYCGFA-UHFFFAOYSA-N
Compound name
8-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

377.1551 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16238 185.0
[M+Na]+ 400.14432 196.1
[M-H]- 376.14782 189.9
[M+NH4]+ 395.18892 193.7
[M+K]+ 416.11826 188.6
[M+H-H2O]+ 360.15236 176.5
[M+HCOO]- 422.15330 199.3
[M+CH3COO]- 436.16895 221.9
[M+Na-2H]- 398.12977 182.5
[M]+ 377.15455 184.9
[M]- 377.15565 184.9
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