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
2
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 178.8
[M+Na]+ 369.08794 184.0
[M-H]- 345.09144 182.5
[M+NH4]+ 364.13254 189.6
[M+K]+ 385.06188 179.5
[M+H-H2O]+ 329.09598 170.1
[M+HCOO]- 391.09692 193.5
[M+CH3COO]- 405.11257 210.1
[M+Na-2H]- 367.07339 178.3
[M]+ 346.09817 181.4
[M]- 346.09927 181.4
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

No patent data available for this compound.