CID 488091

Chembl60697

Structural Information

Molecular Formula
C36H49ClN4O6S2
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=CSC5=C4C=C(C=C5)Cl)O
InChI
InChI=1S/C36H49ClN4O6S2/c1-23(2)33-31(13-16-49(33,45)46)47-35(44)38-28(17-24-9-7-6-8-10-24)30(42)21-41-15-14-40(20-29(41)34(43)39-36(3,4)5)19-25-22-48-32-12-11-26(37)18-27(25)32/h6-12,18,22-23,28-31,33,42H,13-17,19-21H2,1-5H3,(H,38,44)(H,39,43)/t28-,29-,30+,31+,33+/m0/s1
InChIKey
WIWAETJMEYEKLK-AHXSUKCRSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(5-chloro-1-benzothiophen-3-yl)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

732.2782 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.28548 260.4
[M+Na]+ 755.26742 259.0
[M-H]- 731.27092 267.9
[M+NH4]+ 750.31202 261.4
[M+K]+ 771.24136 255.8
[M+H-H2O]+ 715.27546 255.6
[M+HCOO]- 777.27640 255.4
[M+CH3COO]- 791.29205 277.9
[M+Na-2H]- 753.25287 255.5
[M]+ 732.27765 266.4
[M]- 732.27875 266.4
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.