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]+ 361.13942 183.3
[M+Na]+ 383.12136 186.6
[M-H]- 359.12486 183.8
[M+NH4]+ 378.16596 191.4
[M+K]+ 399.09530 183.8
[M+H-H2O]+ 343.12940 175.4
[M+HCOO]- 405.13034 198.4
[M+CH3COO]- 419.14599 215.1
[M+Na-2H]- 381.10681 178.7
[M]+ 360.13159 179.2
[M]- 360.13269 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.