CID 9547915

Chembl382311

Structural Information

Molecular Formula
C23H26N4O6S
SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N
InChI
InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
InChIKey
UILYPHAKDBTKQV-UFYCRDLUSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]propan-2-yl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

486.15732 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.164596 210.9
[M+Na]+ 509.146538 211.8
[M-H]- 485.150044 216.4
[M+NH4]+ 504.191143 217.7
[M+K]+ 525.120478 208.5
[M+H-H2O]+ 469.154580 202.7
[M+HCOO]- 531.155521 223.0
[M+CH3COO]- 545.171171 239.5
[M+Na-2H]- 507.131986 207.0
[M]+ 486.15677142 209.4
[M]- 486.15786858 209.4
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

No patent data available for this compound.