CID 68310

N-acetyl-l-tyrosine

Structural Information

Molecular Formula
C11H13NO4
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
InChIKey
CAHKINHBCWCHCF-JTQLQIEISA-N
Compound name
(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

109
References

5182
Patents

223.08446 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 148.6
[M+Na]+ 246.07368 153.9
[M-H]- 222.07718 149.4
[M+NH4]+ 241.11828 164.8
[M+K]+ 262.04762 152.2
[M+H-H2O]+ 206.08172 142.4
[M+HCOO]- 268.08266 168.7
[M+CH3COO]- 282.09831 187.0
[M+Na-2H]- 244.05913 150.5
[M]+ 223.08391 147.4
[M]- 223.08501 147.4
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