CID 480735

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

Structural Information

Molecular Formula
C36H49N3O11S
SMILES
CC(C)(CCCCOC(=O)NC1CC1)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/C36H49N3O11S/c1-36(2,15-6-7-16-46-34(41)37-25-10-11-25)22-39(51(43,44)26-12-13-30-31(19-26)49-23-48-30)20-29(40)28(18-24-8-4-3-5-9-24)38-35(42)50-32-21-47-33-27(32)14-17-45-33/h3-5,8-9,12-13,19,25,27-29,32-33,40H,6-7,10-11,14-18,20-23H2,1-2H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
BGIZETUNJABEPM-MSUBEGKCSA-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-[6-(cyclopropylcarbamoyloxy)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3088 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.31608 255.3
[M+Na]+ 754.29802 260.6
[M-H]- 730.30152 259.0
[M+NH4]+ 749.34262 259.7
[M+K]+ 770.27196 266.5
[M+H-H2O]+ 714.30606 241.6
[M+HCOO]- 776.30700 260.7
[M+CH3COO]- 790.32265 281.6
[M+Na-2H]- 752.28347 273.3
[M]+ 731.30825 279.1
[M]- 731.30935 279.1
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.