CID 5481947

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

Structural Information

Molecular Formula
C38H50N4O10S2
SMILES
CC(C)(CCCCNC(=S)NCC1=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/C38H50N4O10S2/c1-38(2,15-6-7-16-39-36(53)40-21-27-11-8-17-47-27)24-42(54(45,46)28-12-13-32-33(20-28)51-25-50-32)22-31(43)30(19-26-9-4-3-5-10-26)41-37(44)52-34-23-49-35-29(34)14-18-48-35/h3-5,8-13,17,20,29-31,34-35,43H,6-7,14-16,18-19,21-25H2,1-2H3,(H,41,44)(H2,39,40,53)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
INKPLXHEIYWKLJ-DDRLJDNISA-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-ylmethylcarbamothioylamino)-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

786.2968 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.30408 281.5
[M+Na]+ 809.28602 286.5
[M-H]- 785.28952 287.2
[M+NH4]+ 804.33062 287.2
[M+K]+ 825.25996 298.2
[M+H-H2O]+ 769.29406 272.3
[M+HCOO]- 831.29500 287.4
[M+CH3COO]- 845.31065 289.8
[M+Na-2H]- 807.27147 297.7
[M]+ 786.29625 314.6
[M]- 786.29735 314.6
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.