CID 483413

112811-75-3

Structural Information

Molecular Formula
C20H24FN3O4
SMILES
CNCC1CCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C20H24FN3O4/c1-22-8-11-5-6-23(9-11)17-15(21)7-13-16(19(17)28-2)24(12-3-4-12)10-14(18(13)25)20(26)27/h7,10-12,22H,3-6,8-9H2,1-2H3,(H,26,27)
InChIKey
ITLUJXOWXJGURR-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

389.17508 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.18236 190.9
[M+Na]+ 412.16430 200.4
[M-H]- 388.16780 197.1
[M+NH4]+ 407.20890 197.3
[M+K]+ 428.13824 193.1
[M+H-H2O]+ 372.17234 182.1
[M+HCOO]- 434.17328 206.8
[M+CH3COO]- 448.18893 225.3
[M+Na-2H]- 410.14975 188.2
[M]+ 389.17453 193.8
[M]- 389.17563 193.8
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