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
2
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 164.1
[M+Na]+ 320.07406 166.9
[M-H]- 296.07756 161.8
[M+NH4]+ 315.11866 175.2
[M+K]+ 336.04800 165.9
[M+H-H2O]+ 280.08210 157.5
[M+HCOO]- 342.08304 179.3
[M+CH3COO]- 356.09869 196.8
[M+Na-2H]- 318.05951 162.0
[M]+ 297.08429 162.3
[M]- 297.08539 162.3
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