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]+ 240.134276 156.7
[M+Na]+ 262.116218 160.7
[M-H]- 238.119724 154.7
[M+NH4]+ 257.160823 171.1
[M+K]+ 278.090158 159.1
[M+H-H2O]+ 222.124260 149.0
[M+HCOO]- 284.125201 173.9
[M+CH3COO]- 298.140851 189.9
[M+Na-2H]- 260.101666 156.2
[M]+ 239.12645142 154.8
[M]- 239.12754858 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