CID 28158037

687601-14-5

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]+ 274.11861 162.9
[M+Na]+ 296.10055 171.5
[M+NH4]+ 291.14515 167.6
[M+K]+ 312.07449 169.6
[M-H]- 272.10405 162.9
[M+Na-2H]- 294.08600 167.7
[M]+ 273.11078 163.5
[M]- 273.11188 163.5
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