CID 460147

Chembl48006

Structural Information

Molecular Formula
C23H25N3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCC4=CC=CC=C4C3)N)C(=O)O
InChI
InChI=1S/C23H25N3O3/c1-23(2,3)26-13-17(22(28)29)21(27)16-10-18(24)20(11-19(16)26)25-9-8-14-6-4-5-7-15(14)12-25/h4-7,10-11,13H,8-9,12,24H2,1-3H3,(H,28,29)
InChIKey
OWWQYVBBPPBPGG-UHFFFAOYSA-N
Compound name
6-amino-1-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

391.1896 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.19688 197.9
[M+Na]+ 414.17882 205.3
[M-H]- 390.18232 201.8
[M+NH4]+ 409.22342 207.3
[M+K]+ 430.15276 199.2
[M+H-H2O]+ 374.18686 188.0
[M+HCOO]- 436.18780 209.7
[M+CH3COO]- 450.20345 225.7
[M+Na-2H]- 412.16427 200.1
[M]+ 391.18905 196.1
[M]- 391.19015 196.1
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.