CID 461879

Schembl6527022

Structural Information

Molecular Formula
C22H28FN3O4
SMILES
CCNC(C)C1CCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C22H28FN3O4/c1-4-24-12(2)13-7-8-25(10-13)19-17(23)9-15-18(21(19)30-3)26(14-5-6-14)11-16(20(15)27)22(28)29/h9,11-14,24H,4-8,10H2,1-3H3,(H,28,29)
InChIKey
XJGDTVIRKPYDHZ-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

417.2064 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.21368 197.9
[M+Na]+ 440.19562 206.2
[M-H]- 416.19912 203.9
[M+NH4]+ 435.24022 203.2
[M+K]+ 456.16956 199.1
[M+H-H2O]+ 400.20366 189.1
[M+HCOO]- 462.20460 212.3
[M+CH3COO]- 476.22025 231.7
[M+Na-2H]- 438.18107 193.4
[M]+ 417.20585 201.0
[M]- 417.20695 201.0
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