CID 480540

((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-{[(4-fluorophenyl)sulfonyl]amino}-2,2-dimethylbutyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C36H44FN3O11S2
SMILES
CC(C)(CCNS(=O)(=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/C36H44FN3O11S2/c1-36(2,15-16-38-52(43,44)26-10-8-25(37)9-11-26)22-40(53(45,46)27-12-13-31-32(19-27)50-23-49-31)20-30(41)29(18-24-6-4-3-5-7-24)39-35(42)51-33-21-48-34-28(33)14-17-47-34/h3-13,19,28-30,33-34,38,41H,14-18,20-23H2,1-2H3,(H,39,42)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
URFYYRYERQMPGJ-VTHVVLAZSA-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-fluorophenyl)sulfonylamino]-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

777.2401 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.24738 273.4
[M+Na]+ 800.22932 280.1
[M-H]- 776.23282 278.4
[M+NH4]+ 795.27392 278.9
[M+K]+ 816.20326 284.6
[M+H-H2O]+ 760.23736 262.4
[M+HCOO]- 822.23830 279.5
[M+CH3COO]- 836.25395 287.1
[M+Na-2H]- 798.21477 289.4
[M]+ 777.23955 304.7
[M]- 777.24065 304.7
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.