CID 6450951

Pd161315

Structural Information

Molecular Formula
C20H26FN3O3
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C20H26FN3O3/c1-11-8-23(9-12(2)22-11)17-7-16-13(6-15(17)21)18(25)14(19(26)27)10-24(16)20(3,4)5/h6-7,10-12,22H,8-9H2,1-5H3,(H,26,27)/t11-,12+
InChIKey
ZKXANRKOHXSTKC-TXEJJXNPSA-N
Compound name
1-tert-butyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

375.19583 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.20311 194.4
[M+Na]+ 398.18505 202.6
[M-H]- 374.18855 194.3
[M+NH4]+ 393.22965 202.7
[M+K]+ 414.15899 196.4
[M+H-H2O]+ 358.19309 184.7
[M+HCOO]- 420.19403 202.0
[M+CH3COO]- 434.20968 219.0
[M+Na-2H]- 396.17050 192.7
[M]+ 375.19528 191.3
[M]- 375.19638 191.3
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.