CID 3012842

Chembl187191

Structural Information

Molecular Formula
C22H22N6O3
SMILES
CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC5=CC=CC=C5N4)N)C(=O)O
InChI
InChI=1S/C22H22N6O3/c1-26-12-14(21(30)31)20(29)13-10-15(23)19(11-18(13)26)27-6-8-28(9-7-27)22-24-16-4-2-3-5-17(16)25-22/h2-5,10-12H,6-9,23H2,1H3,(H,24,25)(H,30,31)
InChIKey
VGPZMODVMFEFRZ-UHFFFAOYSA-N
Compound name
6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.17532 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18260 202.3
[M+Na]+ 441.16454 211.1
[M-H]- 417.16804 205.5
[M+NH4]+ 436.20914 207.3
[M+K]+ 457.13848 202.5
[M+H-H2O]+ 401.17258 190.7
[M+HCOO]- 463.17352 212.7
[M+CH3COO]- 477.18917 208.9
[M+Na-2H]- 439.14999 202.3
[M]+ 418.17477 199.4
[M]- 418.17587 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.