CID 461418

Chembl132771

Structural Information

Molecular Formula
C20H22FN3O3
SMILES
C1CC1C2CN(CC2N)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI
InChI=1S/C20H22FN3O3/c21-15-5-12-17(24(11-3-4-11)8-14(19(12)25)20(26)27)6-18(15)23-7-13(10-1-2-10)16(22)9-23/h5-6,8,10-11,13,16H,1-4,7,9,22H2,(H,26,27)
InChIKey
UQIZXARYWNEIEE-UHFFFAOYSA-N
Compound name
7-(3-amino-4-cyclopropylpyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

371.16452 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.17180 187.9
[M+Na]+ 394.15374 196.1
[M-H]- 370.15724 195.4
[M+NH4]+ 389.19834 189.1
[M+K]+ 410.12768 188.6
[M+H-H2O]+ 354.16178 181.0
[M+HCOO]- 416.16272 201.1
[M+CH3COO]- 430.17837 194.5
[M+Na-2H]- 392.13919 183.3
[M]+ 371.16397 188.9
[M]- 371.16507 188.9
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

No patent data available for this compound.