CID 93078

L-aspartyl-l-phenylalanine

Structural Information

Molecular Formula
C13H16N2O5
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKey
YZQCXOFQZKCETR-UWVGGRQHSA-N
Compound name
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

7259
Patents

280.10593 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11321 163.6
[M+Na]+ 303.09515 168.7
[M+NH4]+ 298.13975 166.8
[M+K]+ 319.06909 167.9
[M-H]- 279.09865 161.6
[M+Na-2H]- 301.08060 164.5
[M]+ 280.10538 162.9
[M]- 280.10648 162.9
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