CID 5481937

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

Structural Information

Molecular Formula
C36H46N4O10S2
SMILES
CC(C)(CCNC(=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/C36H46N4O10S2/c1-36(2,13-14-37-34(51)38-19-25-9-6-15-45-25)22-40(52(43,44)26-10-11-30-31(18-26)49-23-48-30)20-29(41)28(17-24-7-4-3-5-8-24)39-35(42)50-32-21-47-33-27(32)12-16-46-33/h3-11,15,18,27-29,32-33,41H,12-14,16-17,19-23H2,1-2H3,(H,39,42)(H2,37,38,51)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
BVMACUQISYEZKW-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-[4-(furan-2-ylmethylcarbamothioylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.26556 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.27284 276.5
[M+Na]+ 781.25478 281.4
[M-H]- 757.25828 282.1
[M+NH4]+ 776.29938 282.1
[M+K]+ 797.22872 293.4
[M+H-H2O]+ 741.26282 267.4
[M+HCOO]- 803.26376 282.5
[M+CH3COO]- 817.27941 284.9
[M+Na-2H]- 779.24023 292.4
[M]+ 758.26501 309.4
[M]- 758.26611 309.4
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.