CID 156012091

Chembl4637240

Structural Information

Molecular Formula
C17H18N2O4S
SMILES
CC(=O)N[C@@H](CSCC1=CN(C(=O)C=C1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H18N2O4S/c1-12(20)18-15(17(22)23)11-24-10-13-7-8-16(21)19(9-13)14-5-3-2-4-6-14/h2-9,15H,10-11H2,1H3,(H,18,20)(H,22,23)/t15-/m0/s1
InChIKey
WFNOQAPZJFZCNF-HNNXBMFYSA-N
Compound name
(2R)-2-acetamido-3-[(6-oxo-1-phenylpyridin-3-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.09872 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10600 178.2
[M+Na]+ 369.08794 188.6
[M+NH4]+ 364.13254 183.3
[M+K]+ 385.06188 182.0
[M-H]- 345.09144 179.9
[M+Na-2H]- 367.07339 183.7
[M]+ 346.09817 180.3
[M]- 346.09927 180.3
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

No patent data available for this compound.