CID 516558

Schembl5967603

Structural Information

Molecular Formula
C11H18N2O4S2
SMILES
CC(=O)N[C@@H](CSC(=O)C)C(=O)NCCSC(=O)C
InChI
InChI=1S/C11H18N2O4S2/c1-7(14)13-10(6-19-9(3)16)11(17)12-4-5-18-8(2)15/h10H,4-6H2,1-3H3,(H,12,17)(H,13,14)/t10-/m0/s1
InChIKey
XIMLWOZLSDOLEE-JTQLQIEISA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

306.0708 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07808 170.4
[M+Na]+ 329.06002 172.3
[M-H]- 305.06352 168.9
[M+NH4]+ 324.10462 184.2
[M+K]+ 345.03396 169.5
[M+H-H2O]+ 289.06806 162.9
[M+HCOO]- 351.06900 178.9
[M+CH3COO]- 365.08465 206.4
[M+Na-2H]- 327.04547 165.8
[M]+ 306.07025 173.6
[M]- 306.07135 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.