CID 462731

Chembl76338

Structural Information

Molecular Formula
C36H54N4O6S
SMILES
CC1=CC(=CC(=C1)CN2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@@H]4CCS(=O)(=O)[C@@H]4C(C)C)O)C
InChI
InChI=1S/C36H54N4O6S/c1-24(2)33-32(13-16-47(33,44)45)46-35(43)37-29(20-27-11-9-8-10-12-27)31(41)23-40-15-14-39(21-28-18-25(3)17-26(4)19-28)22-30(40)34(42)38-36(5,6)7/h8-12,17-19,24,29-33,41H,13-16,20-23H2,1-7H3,(H,37,43)(H,38,42)/t29-,30-,31+,32+,33+/m0/s1
InChIKey
PEURDYRTFJFAOA-WWPLQOFTSA-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-dimethylphenyl)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

670.3764 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.38368 255.8
[M+Na]+ 693.36562 252.2
[M-H]- 669.36912 261.8
[M+NH4]+ 688.41022 254.8
[M+K]+ 709.33956 250.0
[M+H-H2O]+ 653.37366 247.0
[M+HCOO]- 715.37460 257.3
[M+CH3COO]- 729.39025 275.7
[M+Na-2H]- 691.35107 247.3
[M]+ 670.37585 256.3
[M]- 670.37695 256.3
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.