CID 3012844

Chembl189513

Structural Information

Molecular Formula
C22H21N5O4
SMILES
CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC5=CC=CC=C5O4)N)C(=O)O
InChI
InChI=1S/C22H21N5O4/c1-25-12-14(21(29)30)20(28)13-10-15(23)18(11-17(13)25)26-6-8-27(9-7-26)22-24-16-4-2-3-5-19(16)31-22/h2-5,10-12H,6-9,23H2,1H3,(H,29,30)
InChIKey
LZUHYEFPNIFOAO-UHFFFAOYSA-N
Compound name
6-amino-7-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

419.15936 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16664 201.7
[M+Na]+ 442.14858 211.0
[M-H]- 418.15208 208.1
[M+NH4]+ 437.19318 207.3
[M+K]+ 458.12252 205.1
[M+H-H2O]+ 402.15662 190.2
[M+HCOO]- 464.15756 214.1
[M+CH3COO]- 478.17321 209.6
[M+Na-2H]- 440.13403 202.1
[M]+ 419.15881 201.9
[M]- 419.15991 201.9
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.