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]+ 332.196876 181.1
[M+Na]+ 354.178818 189.1
[M-H]- 330.182324 183.4
[M+NH4]+ 349.223423 194.2
[M+K]+ 370.152758 185.8
[M+H-H2O]+ 314.186860 174.7
[M+HCOO]- 376.187801 197.6
[M+CH3COO]- 390.203451 217.1
[M+Na-2H]- 352.164266 184.5
[M]+ 331.18905142 182.2
[M]- 331.19014858 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.