CID 562177

Tyrosylcysteine

Structural Information

Molecular Formula
C12H16N2O4S
SMILES
C1=CC(=CC=C1CC(C(=O)NC(CS)C(=O)O)N)O
InChI
InChI=1S/C12H16N2O4S/c13-9(5-7-1-3-8(15)4-2-7)11(16)14-10(6-19)12(17)18/h1-4,9-10,15,19H,5-6,13H2,(H,14,16)(H,17,18)
InChIKey
WJKJJGXZRHDNTN-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

284.08307 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09035 164.0
[M+Na]+ 307.07229 167.1
[M-H]- 283.07579 163.7
[M+NH4]+ 302.11689 177.2
[M+K]+ 323.04623 164.2
[M+H-H2O]+ 267.08033 156.9
[M+HCOO]- 329.08127 177.4
[M+CH3COO]- 343.09692 199.6
[M+Na-2H]- 305.05774 161.4
[M]+ 284.08252 162.8
[M]- 284.08362 162.8
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