CID 516560

Schembl5967639

Structural Information

Molecular Formula
C14H24N2O4S2
SMILES
CC(=O)N[C@@H](CSC(=O)C(C)(C)C)C(=O)NCCSC(=O)C
InChI
InChI=1S/C14H24N2O4S2/c1-9(17)16-11(8-22-13(20)14(3,4)5)12(19)15-6-7-21-10(2)18/h11H,6-8H2,1-5H3,(H,15,19)(H,16,17)/t11-/m0/s1
InChIKey
MOCFOHYIQSCVIP-NSHDSACASA-N
Compound name
S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxopropyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

348.11774 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12502 182.7
[M+Na]+ 371.10696 183.7
[M-H]- 347.11046 180.9
[M+NH4]+ 366.15156 195.0
[M+K]+ 387.08090 180.8
[M+H-H2O]+ 331.11500 175.4
[M+HCOO]- 393.11594 189.1
[M+CH3COO]- 407.13159 214.6
[M+Na-2H]- 369.09241 178.1
[M]+ 348.11719 186.5
[M]- 348.11829 186.5
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