CID 516555

Chembl53626

Structural Information

Molecular Formula
C11H20N2O3S2
SMILES
CC(C)C(=O)SCCNC(=O)[C@H](CS)NC(=O)C
InChI
InChI=1S/C11H20N2O3S2/c1-7(2)11(16)18-5-4-12-10(15)9(6-17)13-8(3)14/h7,9,17H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKey
BHPQLUJLEGGJCF-VIFPVBQESA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

292.09152 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09880 168.0
[M+Na]+ 315.08074 169.8
[M-H]- 291.08424 166.5
[M+NH4]+ 310.12534 182.5
[M+K]+ 331.05468 167.1
[M+H-H2O]+ 275.08878 160.6
[M+HCOO]- 337.08972 176.1
[M+CH3COO]- 351.10537 205.8
[M+Na-2H]- 313.06619 163.1
[M]+ 292.09097 170.6
[M]- 292.09207 170.6
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