CID 5057430

Yy dipeptide

Structural Information

Molecular Formula
C18H20N2O5
SMILES
C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N)O
InChI
InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)
InChIKey
JAQGKXUEKGKTKX-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

240
Patents

344.1372 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14448 181.2
[M+Na]+ 367.12642 188.6
[M+NH4]+ 362.17102 184.8
[M+K]+ 383.10036 186.2
[M-H]- 343.12992 182.0
[M+Na-2H]- 365.11187 184.4
[M]+ 344.13665 181.8
[M]- 344.13775 181.8
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