CID 488613

8-[(3r,4s)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C19H23F2N3O3
SMILES
CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@@H]([C@H](C4)N)CF
InChI
InChI=1S/C19H23F2N3O3/c1-9-16-12(10-2-3-10)4-13(19(26)27)18(25)24(16)7-14(21)17(9)23-6-11(5-20)15(22)8-23/h4,7,10-12,15-16H,2-3,5-6,8,22H2,1H3,(H,26,27)/t11-,12?,15-,16?/m0/s1
InChIKey
SPFSOMQRMVIXMF-UUGHVDCASA-N
Compound name
8-[(3R,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.17075 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17803 187.8
[M+Na]+ 402.15997 197.0
[M-H]- 378.16347 192.0
[M+NH4]+ 397.20457 194.5
[M+K]+ 418.13391 188.9
[M+H-H2O]+ 362.16801 178.7
[M+HCOO]- 424.16895 199.4
[M+CH3COO]- 438.18460 224.4
[M+Na-2H]- 400.14542 181.6
[M]+ 379.17020 184.9
[M]- 379.17130 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.