CID 455651

Chembl276704

Structural Information

Molecular Formula
C33H41N3O4S
SMILES
CC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CC3=CC=CC=C3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H41N3O4S/c1-23(37)34-29(22-41-21-25-15-9-6-10-16-25)32(40)35-28(19-24-13-7-5-8-14-24)30(38)20-26-17-11-12-18-27(26)31(39)36-33(2,3)4/h5-18,28-30,38H,19-22H2,1-4H3,(H,34,37)(H,35,40)(H,36,39)/t28-,29-,30+/m0/s1
InChIKey
VMNCMSQBCKDMCX-OIFRRMEBSA-N
Compound name
2-[(2R,3S)-3-[[(2R)-2-acetamido-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.2818 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.28908 240.3
[M+Na]+ 598.27102 236.0
[M-H]- 574.27452 245.4
[M+NH4]+ 593.31562 241.0
[M+K]+ 614.24496 232.0
[M+H-H2O]+ 558.27906 229.5
[M+HCOO]- 620.28000 249.6
[M+CH3COO]- 634.29565 260.1
[M+Na-2H]- 596.25647 236.1
[M]+ 575.28125 240.9
[M]- 575.28235 240.9
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.