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

literature stripe

Patent stripe

patents stripe