CID 488092

Chembl300140

Structural Information

Molecular Formula
C36H50N4O6S3
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=C(S4)C5=CC=CS5)O
InChI
InChI=1S/C36H50N4O6S3/c1-24(2)33-30(15-19-49(33,44)45)46-35(43)37-27(20-25-10-7-6-8-11-25)29(41)23-40-17-16-39(22-28(40)34(42)38-36(3,4)5)21-26-13-14-32(48-26)31-12-9-18-47-31/h6-14,18,24,27-30,33,41H,15-17,19-23H2,1-5H3,(H,37,43)(H,38,42)/t27-,28-,29+,30+,33+/m0/s1
InChIKey
GKDXSQFJDXXEOT-GOVGWUNISA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(5-thiophen-2-ylthiophen-2-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

730.28925 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.29653 259.6
[M+Na]+ 753.27847 257.5
[M-H]- 729.28197 268.6
[M+NH4]+ 748.32307 260.9
[M+K]+ 769.25241 254.5
[M+H-H2O]+ 713.28651 256.3
[M+HCOO]- 775.28745 257.0
[M+CH3COO]- 789.30310 273.5
[M+Na-2H]- 751.26392 254.7
[M]+ 730.28870 262.8
[M]- 730.28980 262.8
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.