CID 725701

O-benzyl-l-tyrosine

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H](C(=O)O)N

InChI

InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1

InChIKey

KAFHLONDOVSENM-HNNXBMFYSA-N

Compound name

(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1973
Patents: 271.12085 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.12813	162.8
[M+Na]+	294.11007	167.6
[M-H]-	270.11357	167.3
[M+NH4]+	289.15467	177.1
[M+K]+	310.08401	164.1
[M+H-H2O]+	254.11811	154.8
[M+HCOO]-	316.11905	184.2
[M+CH3COO]-	330.13470	198.1
[M+Na-2H]-	292.09552	165.5
[M]+	271.12030	161.7
[M]-	271.12140	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe