CID 488089

Chembl57238

Structural Information

Molecular Formula
C33H50N4O6S2
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)CCC4=CSC=C4)O
InChI
InChI=1S/C33H50N4O6S2/c1-23(2)30-29(13-18-45(30,41)42)43-32(40)34-26(19-24-9-7-6-8-10-24)28(38)21-37-16-15-36(14-11-25-12-17-44-22-25)20-27(37)31(39)35-33(3,4)5/h6-10,12,17,22-23,26-30,38H,11,13-16,18-21H2,1-5H3,(H,34,40)(H,35,39)/t26-,27-,28+,29+,30+/m0/s1
InChIKey
KZFOHIONSNPBFS-ATAZIPLOSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(2-thiophen-3-ylethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.3172 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.32448 249.6
[M+Na]+ 685.30642 245.6
[M-H]- 661.30992 255.2
[M+NH4]+ 680.35102 251.1
[M+K]+ 701.28036 243.2
[M+H-H2O]+ 645.31446 243.6
[M+HCOO]- 707.31540 248.6
[M+CH3COO]- 721.33105 266.7
[M+Na-2H]- 683.29187 242.8
[M]+ 662.31665 250.9
[M]- 662.31775 250.9
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.