CID 461411

Pd123982

Structural Information

Molecular Formula
C21H23F2N3O3
SMILES
C1CCN(C1)C2CCN(C2)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI
InChI=1S/C21H23F2N3O3/c22-16-9-14-18(26(12-3-4-12)11-15(20(14)27)21(28)29)17(23)19(16)25-8-5-13(10-25)24-6-1-2-7-24/h9,11-13H,1-8,10H2,(H,28,29)
InChIKey
MZDRXXLGZAVTGD-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

403.17075 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17803 193.9
[M+Na]+ 426.15997 203.0
[M-H]- 402.16347 200.3
[M+NH4]+ 421.20457 199.9
[M+K]+ 442.13391 194.6
[M+H-H2O]+ 386.16801 184.0
[M+HCOO]- 448.16895 205.3
[M+CH3COO]- 462.18460 201.5
[M+Na-2H]- 424.14542 186.5
[M]+ 403.17020 191.5
[M]- 403.17130 191.5
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.