CID 461427

Pd116169

Structural Information

Molecular Formula
C19H23F2N3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCC(C3)CNCCO)F)C(=O)O
InChI
InChI=1S/C19H23F2N3O4/c1-2-23-10-13(19(27)28)18(26)12-7-14(20)17(15(21)16(12)23)24-5-3-11(9-24)8-22-4-6-25/h7,10-11,22,25H,2-6,8-9H2,1H3,(H,27,28)
InChIKey
XGJFDWRVYBIBHL-UHFFFAOYSA-N
Compound name
1-ethyl-6,8-difluoro-7-[3-[(2-hydroxyethylamino)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

17
Patents

395.16565 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17293 191.6
[M+Na]+ 418.15487 199.4
[M-H]- 394.15837 191.9
[M+NH4]+ 413.19947 201.8
[M+K]+ 434.12881 193.4
[M+H-H2O]+ 378.16291 181.6
[M+HCOO]- 440.16385 205.1
[M+CH3COO]- 454.17950 222.8
[M+Na-2H]- 416.14032 188.2
[M]+ 395.16510 190.2
[M]- 395.16620 190.2
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