CID 71587465

Disodium malyl tyrosinate

Structural Information

Molecular Formula
C13H15NO7
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)O)O
InChI
InChI=1S/C13H15NO7/c15-8-3-1-7(2-4-8)5-9(13(20)21)14-12(19)10(16)6-11(17)18/h1-4,9-10,15-16H,5-6H2,(H,14,19)(H,17,18)(H,20,21)/t9-,10-/m0/s1
InChIKey
HJTAPPMVLVVDGZ-UWVGGRQHSA-N
Compound name
(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

297.08484 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09212 165.1
[M+Na]+ 320.07406 170.0
[M+NH4]+ 315.11866 167.0
[M+K]+ 336.04800 170.7
[M-H]- 296.07756 161.0
[M+Na-2H]- 318.05951 164.5
[M]+ 297.08429 163.7
[M]- 297.08539 163.7
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