CID 481127

Chembl125002

Structural Information

Molecular Formula
C20H21N5O3
SMILES
CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=CC=N4)N)C(=O)O
InChI
InChI=1S/C20H21N5O3/c1-23-12-14(20(27)28)19(26)13-10-15(21)17(11-16(13)23)24-6-8-25(9-7-24)18-4-2-3-5-22-18/h2-5,10-12H,6-9,21H2,1H3,(H,27,28)
InChIKey
JZAYPNOYPQPYNB-UHFFFAOYSA-N
Compound name
6-amino-1-methyl-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

1
Patents

379.16443 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17171 194.0
[M+Na]+ 402.15365 201.3
[M-H]- 378.15715 197.5
[M+NH4]+ 397.19825 199.5
[M+K]+ 418.12759 194.4
[M+H-H2O]+ 362.16169 181.7
[M+HCOO]- 424.16263 205.9
[M+CH3COO]- 438.17828 201.1
[M+Na-2H]- 400.13910 195.2
[M]+ 379.16388 190.0
[M]- 379.16498 190.0
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

patents stripe