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]+ 487.16460 210.9
[M+Na]+ 509.14654 211.8
[M-H]- 485.15004 216.4
[M+NH4]+ 504.19114 217.7
[M+K]+ 525.12048 208.5
[M+H-H2O]+ 469.15458 202.7
[M+HCOO]- 531.15552 223.0
[M+CH3COO]- 545.17117 239.5
[M+Na-2H]- 507.13199 207.0
[M]+ 486.15677 209.4
[M]- 486.15787 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.