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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.