CID 3012852

Chembl187704

Structural Information

Molecular Formula
C28H30N8O3
SMILES
C1CN(CCN1C2=CC=CC=N2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)N5CCN(CC5)C6=CC=CC=N6)N
InChI
InChI=1S/C28H30N8O3/c29-22-17-20-23(18-24(22)32-9-11-33(12-10-32)25-5-1-3-7-30-25)36(19-21(27(20)37)28(38)39)35-15-13-34(14-16-35)26-6-2-4-8-31-26/h1-8,17-19H,9-16,29H2,(H,38,39)
InChIKey
IKCGFUNPARXQEN-UHFFFAOYSA-N
Compound name
6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.2441 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.25138 231.0
[M+Na]+ 549.23332 234.4
[M-H]- 525.23682 235.0
[M+NH4]+ 544.27792 224.7
[M+K]+ 565.20726 224.2
[M+H-H2O]+ 509.24136 213.5
[M+HCOO]- 571.24230 233.5
[M+CH3COO]- 585.25795 232.2
[M+Na-2H]- 547.21877 229.7
[M]+ 526.24355 221.6
[M]- 526.24465 221.6
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

No patent data available for this compound.