CID 3012856

Chembl362547

Structural Information

Molecular Formula
C26H22N6O3S
SMILES
C1CN(CCN1C2=CC=CC=N2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=NC6=CC=CC=C6S5)N
InChI
InChI=1S/C26H22N6O3S/c27-18-13-16-20(14-21(18)30-9-11-31(12-10-30)23-7-3-4-8-28-23)32(15-17(24(16)33)25(34)35)26-29-19-5-1-2-6-22(19)36-26/h1-8,13-15H,9-12,27H2,(H,34,35)
InChIKey
NTTXSMXSDLRUCQ-UHFFFAOYSA-N
Compound name
6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.1474 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.15468 215.6
[M+Na]+ 521.13662 224.6
[M-H]- 497.14012 222.7
[M+NH4]+ 516.18122 218.2
[M+K]+ 537.11056 215.3
[M+H-H2O]+ 481.14466 204.1
[M+HCOO]- 543.14560 223.0
[M+CH3COO]- 557.16125 221.6
[M+Na-2H]- 519.12207 215.5
[M]+ 498.14685 215.6
[M]- 498.14795 215.6
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.