CID 28158037

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

Structural Information

Molecular Formula
C14H15N3O3
SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CC2=CN=CN2)C(=O)O
InChI
InChI=1S/C14H15N3O3/c18-13(6-10-4-2-1-3-5-10)17-12(14(19)20)7-11-8-15-9-16-11/h1-5,8-9,12H,6-7H2,(H,15,16)(H,17,18)(H,19,20)/t12-/m0/s1
InChIKey
ZCRPDIISGMDRTM-LBPRGKRZSA-N
Compound name
(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylacetyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

273.11133 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.118606 162.0
[M+Na]+ 296.100548 166.0
[M-H]- 272.104054 163.1
[M+NH4]+ 291.145153 174.5
[M+K]+ 312.074488 162.5
[M+H-H2O]+ 256.108590 153.1
[M+HCOO]- 318.109531 180.6
[M+CH3COO]- 332.125181 193.8
[M+Na-2H]- 294.085996 163.7
[M]+ 273.11078142 159.3
[M]- 273.11187858 159.3
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