CID 473534

Chembl44708

Structural Information

Molecular Formula
C18H25N3O3
SMILES
CC(C)(C)NC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C(C)(C)C)N
InChI
InChI=1S/C18H25N3O3/c1-17(2,3)20-13-8-14-10(7-12(13)19)15(22)11(16(23)24)9-21(14)18(4,5)6/h7-9,20H,19H2,1-6H3,(H,23,24)
InChIKey
ZUNLCDXAMOZUQF-UHFFFAOYSA-N
Compound name
6-amino-1-tert-butyl-7-(tert-butylamino)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

331.1896 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.19688 181.1
[M+Na]+ 354.17882 189.1
[M-H]- 330.18232 183.4
[M+NH4]+ 349.22342 194.2
[M+K]+ 370.15276 185.8
[M+H-H2O]+ 314.18686 174.7
[M+HCOO]- 376.18780 197.6
[M+CH3COO]- 390.20345 217.1
[M+Na-2H]- 352.16427 184.5
[M]+ 331.18905 182.2
[M]- 331.19015 182.2
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.