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 162.0
[M+Na]+ 296.10055 166.0
[M-H]- 272.10405 163.1
[M+NH4]+ 291.14515 174.5
[M+K]+ 312.07449 162.5
[M+H-H2O]+ 256.10859 153.1
[M+HCOO]- 318.10953 180.6
[M+CH3COO]- 332.12518 193.8
[M+Na-2H]- 294.08600 163.7
[M]+ 273.11078 159.3
[M]- 273.11188 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