CID 465453

Pd161649

Structural Information

Molecular Formula
C21H26FN3O3
SMILES
CCCCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C21H26FN3O3/c1-2-3-6-23-7-9-24(10-8-23)19-12-18-15(11-17(19)22)20(26)16(21(27)28)13-25(18)14-4-5-14/h11-14H,2-10H2,1H3,(H,27,28)
InChIKey
VDVCEGADBLZSHB-UHFFFAOYSA-N
Compound name
7-(4-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

387.19583 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.20311 200.7
[M+Na]+ 410.18505 209.1
[M-H]- 386.18855 204.2
[M+NH4]+ 405.22965 203.9
[M+K]+ 426.15899 201.0
[M+H-H2O]+ 370.19309 189.2
[M+HCOO]- 432.19403 211.7
[M+CH3COO]- 446.20968 222.9
[M+Na-2H]- 408.17050 198.2
[M]+ 387.19528 200.6
[M]- 387.19638 200.6
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

patents stripe