CID 3421919

Tyr-phe

Structural Information

Molecular Formula
C18H20N2O4
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C18H20N2O4/c19-15(10-13-6-8-14(21)9-7-13)17(22)20-16(18(23)24)11-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24)
InChIKey
CGWAPUBOXJWXMS-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

3780
Patents

328.1423 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14958 177.4
[M+Na]+ 351.13152 179.5
[M-H]- 327.13502 180.2
[M+NH4]+ 346.17612 188.0
[M+K]+ 367.10546 176.4
[M+H-H2O]+ 311.13956 169.0
[M+HCOO]- 373.14050 196.0
[M+CH3COO]- 387.15615 209.9
[M+Na-2H]- 349.11697 176.7
[M]+ 328.14175 173.8
[M]- 328.14285 173.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe