CID 477840

Dd-dityrosine

Structural Information

Molecular Formula
C18H20N2O6
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)N)C2=C(C=CC(=C2)C[C@H](C(=O)O)N)O)O
InChI
InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m1/s1
InChIKey
OQALFHMKVSJFRR-ZIAGYGMSSA-N
Compound name
(2R)-2-amino-3-[3-[5-[(2R)-2-amino-2-carboxyethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.13214 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.139416 183.3
[M+Na]+ 383.121358 186.6
[M-H]- 359.124864 183.8
[M+NH4]+ 378.165963 191.4
[M+K]+ 399.095298 183.8
[M+H-H2O]+ 343.129400 175.4
[M+HCOO]- 405.130341 198.4
[M+CH3COO]- 419.145991 215.1
[M+Na-2H]- 381.106806 178.7
[M]+ 360.13159142 179.2
[M]- 360.13268858 179.2
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

No patent data available for this compound.