CID 480538

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

Structural Information

Molecular Formula
C37H43F2N3O10S
SMILES
CC(C)(CCNC(=O)C1=CC(=CC(=C1)F)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/C37H43F2N3O10S/c1-37(2,11-12-40-34(44)24-15-25(38)17-26(39)16-24)21-42(53(46,47)27-8-9-31-32(18-27)51-22-50-31)19-30(43)29(14-23-6-4-3-5-7-23)41-36(45)52-33-20-49-35-28(33)10-13-48-35/h3-9,15-18,28-30,33,35,43H,10-14,19-22H2,1-2H3,(H,40,44)(H,41,45)/t28-,29-,30+,33-,35+/m0/s1
InChIKey
SHYLOKKJFXHFSZ-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-[(3,5-difluorobenzoyl)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

759.26373 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.27101 276.6
[M+Na]+ 782.25295 281.5
[M-H]- 758.25645 281.5
[M+NH4]+ 777.29755 281.6
[M+K]+ 798.22689 287.3
[M+H-H2O]+ 742.26099 264.6
[M+HCOO]- 804.26193 282.1
[M+CH3COO]- 818.27758 289.3
[M+Na-2H]- 780.23840 294.3
[M]+ 759.26318 306.9
[M]- 759.26428 306.9
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.