CID 488090

Chembl293992

Structural Information

Molecular Formula
C36H50N4O6S2
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=CC5=CC=CC=C5S4)O
InChI
InChI=1S/C36H50N4O6S2/c1-24(2)33-31(15-18-48(33,44)45)46-35(43)37-28(19-25-11-7-6-8-12-25)30(41)23-40-17-16-39(22-29(40)34(42)38-36(3,4)5)21-27-20-26-13-9-10-14-32(26)47-27/h6-14,20,24,28-31,33,41H,15-19,21-23H2,1-5H3,(H,37,43)(H,38,42)/t28-,29-,30+,31+,33+/m0/s1
InChIKey
YKFONWPAYRGADG-AHXSUKCRSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-4-(1-benzothiophen-2-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.3172 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.32448 256.1
[M+Na]+ 721.30642 253.5
[M-H]- 697.30992 262.8
[M+NH4]+ 716.35102 257.1
[M+K]+ 737.28036 250.9
[M+H-H2O]+ 681.31446 250.2
[M+HCOO]- 743.31540 255.1
[M+CH3COO]- 757.33105 273.8
[M+Na-2H]- 719.29187 251.7
[M]+ 698.31665 259.2
[M]- 698.31775 259.2
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.