CID 461882

Pd143289

Structural Information

Molecular Formula
C22H28FN3O4
SMILES
CCOC1=C2C(=CC(=C1N3CCC(C3)C(C)(C)N)F)C(=O)C(=CN2C4CC4)C(=O)O
InChI
InChI=1S/C22H28FN3O4/c1-4-30-20-17-14(19(27)15(21(28)29)11-26(17)13-5-6-13)9-16(23)18(20)25-8-7-12(10-25)22(2,3)24/h9,11-13H,4-8,10,24H2,1-3H3,(H,28,29)
InChIKey
SAHGMFKAZXSVQT-UHFFFAOYSA-N
Compound name
7-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

417.2064 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.21368 199.2
[M+Na]+ 440.19562 208.0
[M-H]- 416.19912 204.9
[M+NH4]+ 435.24022 204.4
[M+K]+ 456.16956 200.9
[M+H-H2O]+ 400.20366 191.1
[M+HCOO]- 462.20460 212.3
[M+CH3COO]- 476.22025 230.9
[M+Na-2H]- 438.18107 196.0
[M]+ 417.20585 201.5
[M]- 417.20695 201.5
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

patents stripe