CID 480529

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

Structural Information

Molecular Formula
C37H44FN3O10S
SMILES
CC(C)(CCNC(=O)C1=CC=C(C=C1)F)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C37H44FN3O10S/c1-37(2,15-16-39-34(43)25-8-10-26(38)11-9-25)22-41(52(45,46)27-12-13-31-32(19-27)50-23-49-31)20-30(42)29(18-24-6-4-3-5-7-24)40-36(44)51-33-21-48-35-28(33)14-17-47-35/h3-13,19,28-30,33,35,42H,14-18,20-23H2,1-2H3,(H,39,43)(H,40,44)/t28-,29-,30+,33-,35+/m0/s1
InChIKey
BBHJQVXBEZPEAN-DPTDKKPSSA-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-[4-[(4-fluorobenzoyl)amino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.27313 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.28041 273.3
[M+Na]+ 764.26235 278.0
[M-H]- 740.26585 278.0
[M+NH4]+ 759.30695 278.1
[M+K]+ 780.23629 284.3
[M+H-H2O]+ 724.27039 261.0
[M+HCOO]- 786.27133 278.7
[M+CH3COO]- 800.28698 285.6
[M+Na-2H]- 762.24780 290.5
[M]+ 741.27258 303.3
[M]- 741.27368 303.3
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.