CID 83967

Chembl3544871

Structural Information

Molecular Formula
C13H16N2O5S
SMILES
CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1
InChIKey
DVPRQNKJGQEICH-JTQLQIEISA-N
Compound name
(2R)-2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

25
Patents

312.078 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08528 170.3
[M+Na]+ 335.06722 175.9
[M+NH4]+ 330.11182 173.9
[M+K]+ 351.04116 172.6
[M-H]- 311.07072 168.8
[M+Na-2H]- 333.05267 171.1
[M]+ 312.07745 170.3
[M]- 312.07855 170.3
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

patents stripe