CID 488652

Schembl9685571

Structural Information

Molecular Formula
C22H30FN3O3
SMILES
CC(C)(C)N1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C22H30FN3O3/c1-21(2,3)25-9-7-24(8-10-25)18-12-17-14(11-16(18)23)19(27)15(20(28)29)13-26(17)22(4,5)6/h11-13H,7-10H2,1-6H3,(H,28,29)
InChIKey
REQSPHLECDPTNC-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(4-tert-butylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

403.2271 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.23438 202.3
[M+Na]+ 426.21632 209.4
[M-H]- 402.21982 203.1
[M+NH4]+ 421.26092 210.0
[M+K]+ 442.19026 204.3
[M+H-H2O]+ 386.22436 192.4
[M+HCOO]- 448.22530 209.1
[M+CH3COO]- 462.24095 225.6
[M+Na-2H]- 424.20177 202.0
[M]+ 403.22655 200.6
[M]- 403.22765 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

patents stripe