CID 516561

Chembl52954

Structural Information

Molecular Formula
C13H22N2O4S2
SMILES
CC(C)C(=O)SCCNC(=O)[C@H](CSC(=O)C)NC(=O)C
InChI
InChI=1S/C13H22N2O4S2/c1-8(2)13(19)20-6-5-14-12(18)11(15-9(3)16)7-21-10(4)17/h8,11H,5-7H2,1-4H3,(H,14,18)(H,15,16)/t11-/m0/s1
InChIKey
NYJXJFZWNPKMBX-NSHDSACASA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

334.1021 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10938 178.8
[M+Na]+ 357.09132 179.5
[M-H]- 333.09482 176.9
[M+NH4]+ 352.13592 191.4
[M+K]+ 373.06526 176.9
[M+H-H2O]+ 317.09936 171.1
[M+HCOO]- 379.10030 185.7
[M+CH3COO]- 393.11595 213.1
[M+Na-2H]- 355.07677 172.4
[M]+ 334.10155 182.2
[M]- 334.10265 182.2
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