CID 3070193

L-tyrosine, n-(3-oxo-3-phenylpropyl)-, hydrochloride

Structural Information

Molecular Formula
C18H19NO4
SMILES
C1=CC=C(C=C1)C(=O)CCN[C@@H](CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C18H19NO4/c20-15-8-6-13(7-9-15)12-16(18(22)23)19-11-10-17(21)14-4-2-1-3-5-14/h1-9,16,19-20H,10-12H2,(H,22,23)/t16-/m0/s1
InChIKey
NANOWIQXMFJNHQ-INIZCTEOSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-[(3-oxo-3-phenylpropyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1314 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13868 173.3
[M+Na]+ 336.12062 176.5
[M-H]- 312.12412 176.5
[M+NH4]+ 331.16522 185.1
[M+K]+ 352.09456 172.8
[M+H-H2O]+ 296.12866 165.1
[M+HCOO]- 358.12960 192.4
[M+CH3COO]- 372.14525 204.6
[M+Na-2H]- 334.10607 174.3
[M]+ 313.13085 172.0
[M]- 313.13195 172.0
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.