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]+ 279.108776 160.1
[M+Na]+ 301.090718 170.7
[M-H]- 277.094224 160.9
[M+NH4]+ 296.135323 174.5
[M+K]+ 317.064658 167.5
[M+H-H2O]+ 261.098760 152.4
[M+HCOO]- 323.099701 180.6
[M+CH3COO]- 337.115351 200.2
[M+Na-2H]- 299.076166 163.3
[M]+ 278.10095142 164.9
[M]- 278.10204858 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.