CID 480642

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [7-(2-furylcarbonylamino)-2,2-dimethylheptyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C38H49N3O11S
SMILES
CC(C)(CCCCCNC(=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/C38H49N3O11S/c1-38(2,16-7-4-8-17-39-35(43)32-12-9-18-47-32)24-41(53(45,46)27-13-14-31-33(21-27)51-25-50-31)22-30(42)29(20-26-10-5-3-6-11-26)40-37(44)52-34-23-49-36-28(34)15-19-48-36/h3,5-6,9-14,18,21,28-30,34,36,42H,4,7-8,15-17,19-20,22-25H2,1-2H3,(H,39,43)(H,40,44)/t28-,29-,30+,34-,36+/m0/s1
InChIKey
OXHVUMDNTXIWGS-WAQNOHIKSA-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-[7-(furan-2-carbonylamino)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.3088 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.31608 274.1
[M+Na]+ 778.29802 277.4
[M-H]- 754.30152 279.4
[M+NH4]+ 773.34262 278.8
[M+K]+ 794.27196 289.2
[M+H-H2O]+ 738.30606 264.0
[M+HCOO]- 800.30700 279.3
[M+CH3COO]- 814.32265 282.0
[M+Na-2H]- 776.28347 288.4
[M]+ 755.30825 300.8
[M]- 755.30935 300.8
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.