CID 19365650

Aspartyltyrosine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1
Patents

296.10083 Da
Monoisotopic Mass

-4.4
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

literature stripe

Patent stripe

patents stripe