CID 5481946

((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-({[(tert-butyl)amino]thioxomethyl}amino)-2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C37H54N4O9S2
SMILES
CC(C)(C)NC(=S)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/C37H54N4O9S2/c1-36(2,3)40-34(51)38-17-10-9-16-37(4,5)23-41(52(44,45)26-13-14-30-31(20-26)49-24-48-30)21-29(42)28(19-25-11-7-6-8-12-25)39-35(43)50-32-22-47-33-27(32)15-18-46-33/h6-8,11-14,20,27-29,32-33,42H,9-10,15-19,21-24H2,1-5H3,(H,39,43)(H2,38,40,51)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
VMQNFRLKWPPYMO-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-[6-(tert-butylcarbamothioylamino)-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

762.33325 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.34053 274.4
[M+Na]+ 785.32247 280.0
[M-H]- 761.32597 278.9
[M+NH4]+ 780.36707 279.7
[M+K]+ 801.29641 286.2
[M+H-H2O]+ 745.33051 263.8
[M+HCOO]- 807.33145 280.2
[M+CH3COO]- 821.34710 289.6
[M+Na-2H]- 783.30792 293.6
[M]+ 762.33270 306.9
[M]- 762.33380 306.9
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.