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-phenyl-3-pyridinyl)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]+ 347.105996 178.8
[M+Na]+ 369.087938 184.0
[M-H]- 345.091444 182.5
[M+NH4]+ 364.132543 189.6
[M+K]+ 385.061878 179.5
[M+H-H2O]+ 329.095980 170.1
[M+HCOO]- 391.096921 193.5
[M+CH3COO]- 405.112571 210.1
[M+Na-2H]- 367.073386 178.3
[M]+ 346.09817142 181.4
[M]- 346.09926858 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.