CID 16777800

3-(1h-imidazol-4-yl)-2-(3-methylbutanamido)propanoic acid

Structural Information

Molecular Formula
C11H17N3O3
SMILES
CC(C)CC(=O)NC(CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C11H17N3O3/c1-7(2)3-10(15)14-9(11(16)17)4-8-5-12-6-13-8/h5-7,9H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKey
JESHHVHCSQTFBN-UHFFFAOYSA-N
Compound name
3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

239.127 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.13428 156.7
[M+Na]+ 262.11622 160.7
[M-H]- 238.11972 154.7
[M+NH4]+ 257.16082 171.1
[M+K]+ 278.09016 159.1
[M+H-H2O]+ 222.12426 149.0
[M+HCOO]- 284.12520 173.9
[M+CH3COO]- 298.14085 189.9
[M+Na-2H]- 260.10167 156.2
[M]+ 239.12645 154.8
[M]- 239.12755 154.8
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

patents stripe