CID 461443

Pd 114033

Structural Information

Molecular Formula
C20H24FN3O5
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCC(C3)CNC(=O)OCC)F)C(=O)O
InChI
InChI=1S/C20H24FN3O5/c1-3-23-11-14(19(26)27)18(25)13-7-15(21)17(8-16(13)23)24-6-5-12(10-24)9-22-20(28)29-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,22,28)(H,26,27)
InChIKey
VTGKWOZCCPVITG-UHFFFAOYSA-N
Compound name
7-[3-[(ethoxycarbonylamino)methyl]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

405.17 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.17728 194.3
[M+Na]+ 428.15922 201.0
[M-H]- 404.16272 196.9
[M+NH4]+ 423.20382 204.4
[M+K]+ 444.13316 196.8
[M+H-H2O]+ 388.16726 184.7
[M+HCOO]- 450.16820 209.4
[M+CH3COO]- 464.18385 225.1
[M+Na-2H]- 426.14467 191.2
[M]+ 405.16945 195.6
[M]- 405.17055 195.6
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.