CID 19816752

Tyrosyl-aspartate

Structural Information

Molecular Formula
C13H16N2O6
SMILES
C1=CC(=CC=C1CC(C(=O)NC(CC(=O)O)C(=O)O)N)O
InChI
InChI=1S/C13H16N2O6/c14-9(5-7-1-3-8(16)4-2-7)12(19)15-10(13(20)21)6-11(17)18/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)
InChIKey
QZOSVNLXLSNHQK-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.10083 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10811 165.8
[M+Na]+ 319.09005 168.3
[M-H]- 295.09355 164.4
[M+NH4]+ 314.13465 177.1
[M+K]+ 335.06399 167.3
[M+H-H2O]+ 279.09809 158.7
[M+HCOO]- 341.09903 182.7
[M+CH3COO]- 355.11468 201.7
[M+Na-2H]- 317.07550 163.3
[M]+ 296.10028 162.6
[M]- 296.10138 162.6
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