CID 24209771

N-benzyl-l-tyrosine

Structural Information

Molecular Formula
C16H17NO3
SMILES
C1=CC=C(C=C1)CN[C@@H](CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C16H17NO3/c18-14-8-6-12(7-9-14)10-15(16(19)20)17-11-13-4-2-1-3-5-13/h1-9,15,17-18H,10-11H2,(H,19,20)/t15-/m0/s1
InChIKey
WUTPXBXSEMJIDW-HNNXBMFYSA-N
Compound name
(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

287
Patents

271.12085 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 162.3
[M+Na]+ 294.11007 166.6
[M-H]- 270.11357 165.8
[M+NH4]+ 289.15467 176.2
[M+K]+ 310.08401 162.7
[M+H-H2O]+ 254.11811 154.6
[M+HCOO]- 316.11905 182.8
[M+CH3COO]- 330.13470 196.3
[M+Na-2H]- 292.09552 165.6
[M]+ 271.12030 160.3
[M]- 271.12140 160.3
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

patents stripe