CID 46741268

3-({1,3-dimethyl-2-oxo-1h,2h,3h-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid

Structural Information

Molecular Formula
C12H14N4O4
SMILES
CN1C2=C(N=C(C=C2)NC(=O)CCC(=O)O)N(C1=O)C
InChI
InChI=1S/C12H14N4O4/c1-15-7-3-4-8(13-9(17)5-6-10(18)19)14-11(7)16(2)12(15)20/h3-4H,5-6H2,1-2H3,(H,18,19)(H,13,14,17)
InChIKey
NVORFSCEAWMMGS-UHFFFAOYSA-N
Compound name
4-[(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-5-yl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1015 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10878 160.1
[M+Na]+ 301.09072 170.7
[M-H]- 277.09422 160.9
[M+NH4]+ 296.13532 174.5
[M+K]+ 317.06466 167.5
[M+H-H2O]+ 261.09876 152.4
[M+HCOO]- 323.09970 180.6
[M+CH3COO]- 337.11535 200.2
[M+Na-2H]- 299.07617 163.3
[M]+ 278.10095 164.9
[M]- 278.10205 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.