CID 152455

Asp-tyr

Structural Information

Molecular Formula
C13H16N2O6
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](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)/t9-,10-/m0/s1
InChIKey
NALWOULWGHTVDA-UWVGGRQHSA-N
Compound name
(3S)-3-amino-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

4222
Patents

296.10083 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.108106 165.8
[M+Na]+ 319.090048 168.3
[M-H]- 295.093554 164.4
[M+NH4]+ 314.134653 177.1
[M+K]+ 335.063988 167.3
[M+H-H2O]+ 279.098090 158.7
[M+HCOO]- 341.099031 182.7
[M+CH3COO]- 355.114681 201.7
[M+Na-2H]- 317.075496 163.3
[M]+ 296.10028142 162.6
[M]- 296.10137858 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