CID 488608

4h-quinolizine-3-carboxylic acid, 8-[(3r)-3-[(1s)-1-amino-2,2,2-trifluoroethyl]-1-pyrrolidinyl]-1-cyclopropyl-7-fluoro-1,9a-dihydro-9-methyl-4-oxo-

Structural Information

Molecular Formula
C20H23F4N3O3
SMILES
CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@H](C4)[C@@H](C(F)(F)F)N
InChI
InChI=1S/C20H23F4N3O3/c1-9-15-12(10-2-3-10)6-13(19(29)30)18(28)27(15)8-14(21)16(9)26-5-4-11(7-26)17(25)20(22,23)24/h6,8,10-12,15,17H,2-5,7,25H2,1H3,(H,29,30)/t11-,12?,15?,17+/m1/s1
InChIKey
YKEHHJKXTYJKMZ-DYYNMSDZSA-N
Compound name
8-[(3R)-3-[(1S)-1-amino-2,2,2-trifluoroethyl]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

429.16754 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17482 193.1
[M+Na]+ 452.15676 201.0
[M-H]- 428.16026 194.4
[M+NH4]+ 447.20136 197.5
[M+K]+ 468.13070 193.1
[M+H-H2O]+ 412.16480 182.9
[M+HCOO]- 474.16574 199.9
[M+CH3COO]- 488.18139 231.7
[M+Na-2H]- 450.14221 186.6
[M]+ 429.16699 186.9
[M]- 429.16809 186.9
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.