CID 465454

Pd163054

Structural Information

Molecular Formula
C22H30FN3O3
SMILES
CC(C)CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C22H30FN3O3/c1-14(2)12-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)13-26(18)22(3,4)5/h10-11,13-14H,6-9,12H2,1-5H3,(H,28,29)
InChIKey
XFDBYRLTQVNQRW-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-7-[4-(2-methylpropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

403.2271 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.23438 201.0
[M+Na]+ 426.21632 207.5
[M-H]- 402.21982 201.6
[M+NH4]+ 421.26092 208.5
[M+K]+ 442.19026 202.2
[M+H-H2O]+ 386.22436 190.6
[M+HCOO]- 448.22530 208.5
[M+CH3COO]- 462.24095 226.6
[M+Na-2H]- 424.20177 198.6
[M]+ 403.22655 199.4
[M]- 403.22765 199.4
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.