CID 480612

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

Structural Information

Molecular Formula
C36H53N3O11S2
SMILES
CCCCS(=O)(=O)NCCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C36H53N3O11S2/c1-4-5-19-51(42,43)37-17-10-9-16-36(2,3)24-39(52(44,45)27-13-14-31-32(21-27)49-25-48-31)22-30(40)29(20-26-11-7-6-8-12-26)38-35(41)50-33-23-47-34-28(33)15-18-46-34/h6-8,11-14,21,28-30,33-34,37,40H,4-5,9-10,15-20,22-25H2,1-3H3,(H,38,41)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
XWOLCPAUASUTIX-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-[6-(butylsulfonylamino)-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

767.31213 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.31941 269.9
[M+Na]+ 790.30135 275.2
[M-H]- 766.30485 273.7
[M+NH4]+ 785.34595 274.6
[M+K]+ 806.27529 280.5
[M+H-H2O]+ 750.30939 259.7
[M+HCOO]- 812.31033 275.3
[M+CH3COO]- 826.32598 286.7
[M+Na-2H]- 788.28680 285.9
[M]+ 767.31158 296.8
[M]- 767.31268 296.8
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.