CID 480591

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-{(1s,2r)-3-[(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) (5-{[(tert-butyl)amino]carbonylamino}-2,2-dimethylpentyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C36H52N4O10S
SMILES
CC(C)(C)NC(=O)NCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C36H52N4O10S/c1-35(2,3)39-33(42)37-16-9-15-36(4,5)22-40(51(44,45)25-12-13-29-30(19-25)49-23-48-29)20-28(41)27(18-24-10-7-6-8-11-24)38-34(43)50-31-21-47-32-26(31)14-17-46-32/h6-8,10-13,19,26-28,31-32,41H,9,14-18,20-23H2,1-5H3,(H,38,43)(H2,37,39,42)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
AQPDONVYJQWTAE-OLNQLETPSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[5-(tert-butylcarbamoylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.3404 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.34768 270.3
[M+Na]+ 755.32962 273.7
[M-H]- 731.33312 274.0
[M+NH4]+ 750.37422 274.5
[M+K]+ 771.30356 281.3
[M+H-H2O]+ 715.33766 258.5
[M+HCOO]- 777.33860 275.2
[M+CH3COO]- 791.35425 287.2
[M+Na-2H]- 753.31507 289.0
[M]+ 732.33985 297.5
[M]- 732.34095 297.5
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.