CID 462732

Chembl308845

Structural Information

Molecular Formula
C34H48Cl2N4O6S
SMILES
CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC(=CC(=C4)Cl)Cl)O
InChI
InChI=1S/C34H48Cl2N4O6S/c1-22(2)31-30(11-14-47(31,44)45)46-33(43)37-27(17-23-9-7-6-8-10-23)29(41)21-40-13-12-39(19-24-15-25(35)18-26(36)16-24)20-28(40)32(42)38-34(3,4)5/h6-10,15-16,18,22,27-31,41H,11-14,17,19-21H2,1-5H3,(H,37,43)(H,38,42)/t27-,28-,29+,30+,31+/m0/s1
InChIKey
YOOFKQBDTIAHPV-OXMBMXHISA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.26715 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.27443 254.3
[M+Na]+ 733.25637 252.8
[M-H]- 709.25987 260.8
[M+NH4]+ 728.30097 253.8
[M+K]+ 749.23031 249.3
[M+H-H2O]+ 693.26441 247.5
[M+HCOO]- 755.26535 248.2
[M+CH3COO]- 769.28100 275.7
[M+Na-2H]- 731.24182 246.5
[M]+ 710.26660 258.6
[M]- 710.26770 258.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.