CID 488625

1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-1,9a-dihydroquinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C20H23F4N3O3
SMILES
CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)NCC(F)(F)F
InChI
InChI=1S/C20H23F4N3O3/c1-10-16-13(11-2-3-11)6-14(19(29)30)18(28)27(16)8-15(21)17(10)26-5-4-12(7-26)25-9-20(22,23)24/h6,8,11-13,16,25H,2-5,7,9H2,1H3,(H,29,30)
InChIKey
HIGHLNYYQRUMPX-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-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

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17482 194.7
[M+Na]+ 452.15676 202.9
[M-H]- 428.16026 196.4
[M+NH4]+ 447.20136 199.4
[M+K]+ 468.13070 194.7
[M+H-H2O]+ 412.16480 184.1
[M+HCOO]- 474.16574 203.0
[M+CH3COO]- 488.18139 231.2
[M+Na-2H]- 450.14221 189.9
[M]+ 429.16699 189.9
[M]- 429.16809 189.9
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.