CID 46937041

2-hydroxy-5-{[(1e)-2-phenylethylidene]amino}-l-tyrosine

Structural Information

Molecular Formula
C17H18N2O4
SMILES
C1=CC=C(C=C1)CC=NC2=C(C=C(C(=C2)C[C@@H](C(=O)O)N)O)O
InChI
InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/t13-/m0/s1
InChIKey
BSKROLLIUIDPDT-ZDUSSCGKSA-N
Compound name
(2S)-2-amino-3-[2,4-dihydroxy-5-(2-phenylethylideneamino)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.12665 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 172.9
[M+Na]+ 337.11587 177.9
[M-H]- 313.11937 176.5
[M+NH4]+ 332.16047 184.8
[M+K]+ 353.08981 173.8
[M+H-H2O]+ 297.12391 164.7
[M+HCOO]- 359.12485 193.7
[M+CH3COO]- 373.14050 207.6
[M+Na-2H]- 335.10132 173.6
[M]+ 314.12610 171.0
[M]- 314.12720 171.0
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

No patent data available for this compound.