CID 460146

Chembl47617

Structural Information

Molecular Formula
C23H27N5O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=CC=N4)N)C(=O)O
InChI
InChI=1S/C23H27N5O3/c1-23(2,3)28-14-16(22(30)31)21(29)15-12-17(24)19(13-18(15)28)26-8-10-27(11-9-26)20-6-4-5-7-25-20/h4-7,12-14H,8-11,24H2,1-3H3,(H,30,31)
InChIKey
MQDMMKWCYLAEMP-UHFFFAOYSA-N
Compound name
6-amino-1-tert-butyl-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

173
Patents

421.2114 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.218676 207.9
[M+Na]+ 444.200618 214.3
[M-H]- 420.204124 211.4
[M+NH4]+ 439.245223 211.9
[M+K]+ 460.174558 207.6
[M+H-H2O]+ 404.208660 196.0
[M+HCOO]- 466.209601 217.2
[M+CH3COO]- 480.225251 229.9
[M+Na-2H]- 442.186066 208.7
[M]+ 421.21085142 204.3
[M]- 421.21194858 204.3
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