CID 479585

Chembl431420

Structural Information

Molecular Formula
C20H20FN5O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)N5C=CN=N5
InChI
InChI=1S/C20H20FN5O3/c1-11-17-14(12-2-3-12)8-15(20(28)29)19(27)25(17)10-16(21)18(11)24-6-4-13(9-24)26-7-5-22-23-26/h5,7-8,10,12-13H,2-4,6,9H2,1H3,(H,28,29)
InChIKey
KXWMIWIQDISMNO-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[3-(triazol-1-yl)pyrrolidin-1-yl]quinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

397.15503 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.16231 201.1
[M+Na]+ 420.14425 213.4
[M-H]- 396.14775 207.6
[M+NH4]+ 415.18885 205.0
[M+K]+ 436.11819 203.9
[M+H-H2O]+ 380.15229 190.9
[M+HCOO]- 442.15323 215.4
[M+CH3COO]- 456.16888 209.2
[M+Na-2H]- 418.12970 196.2
[M]+ 397.15448 204.0
[M]- 397.15558 204.0
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