CID 488085

Chembl410311

Structural Information

Molecular Formula
C32H47BrN4O6S2
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)Br)O
InChI
InChI=1S/C32H47BrN4O6S2/c1-21(2)29-27(13-16-45(29,41)42)43-31(40)34-24(17-22-9-7-6-8-10-22)26(38)20-37-15-14-36(18-23-11-12-28(33)44-23)19-25(37)30(39)35-32(3,4)5/h6-12,21,24-27,29,38H,13-20H2,1-5H3,(H,34,40)(H,35,39)/t24-,25-,26+,27+,29+/m0/s1
InChIKey
QENQYVYSOVDJNK-SJBMPIJESA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-4-[(5-bromothiophen-2-yl)methyl]-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

726.21204 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.21932 238.5
[M+Na]+ 749.20126 238.8
[M-H]- 725.20476 246.7
[M+NH4]+ 744.24586 242.4
[M+K]+ 765.17520 229.0
[M+H-H2O]+ 709.20930 239.1
[M+HCOO]- 771.21024 237.0
[M+CH3COO]- 785.22589 269.0
[M+Na-2H]- 747.18671 234.5
[M]+ 726.21149 257.9
[M]- 726.21259 257.9
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.