CID 480598

((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-(2-furylcarbonylamino)-2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C37H47N3O11S
SMILES
CC(C)(CCCCNC(=O)C1=CC=CO1)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/C37H47N3O11S/c1-37(2,15-6-7-16-38-34(42)31-11-8-17-46-31)23-40(52(44,45)26-12-13-30-32(20-26)50-24-49-30)21-29(41)28(19-25-9-4-3-5-10-25)39-36(43)51-33-22-48-35-27(33)14-18-47-35/h3-5,8-13,17,20,27-29,33,35,41H,6-7,14-16,18-19,21-24H2,1-2H3,(H,38,42)(H,39,43)/t27-,28-,29+,33-,35+/m0/s1
InChIKey
VHINYWVBBHCZKY-JBIKWVQNSA-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-(furan-2-carbonylamino)-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

741.29315 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.30043 271.6
[M+Na]+ 764.28237 274.8
[M-H]- 740.28587 276.8
[M+NH4]+ 759.32697 276.3
[M+K]+ 780.25631 286.8
[M+H-H2O]+ 724.29041 261.5
[M+HCOO]- 786.29135 276.8
[M+CH3COO]- 800.30700 279.5
[M+Na-2H]- 762.26782 285.7
[M]+ 741.29260 298.2
[M]- 741.29370 298.2
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.