CID 5481945

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

Structural Information

Molecular Formula
C36H52N4O9S2
SMILES
CC(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/C36H52N4O9S2/c1-24(2)38-34(50)37-16-9-8-15-36(3,4)22-40(51(43,44)26-12-13-30-31(19-26)48-23-47-30)20-29(41)28(18-25-10-6-5-7-11-25)39-35(42)49-32-21-46-33-27(32)14-17-45-33/h5-7,10-13,19,24,27-29,32-33,41H,8-9,14-18,20-23H2,1-4H3,(H,39,42)(H2,37,38,50)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
WJTXTNTYOCXQFR-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-[2,2-dimethyl-6-(propan-2-ylcarbamothioylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.31757 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.32485 273.1
[M+Na]+ 771.30679 277.9
[M-H]- 747.31029 277.7
[M+NH4]+ 766.35139 278.4
[M+K]+ 787.28073 285.1
[M+H-H2O]+ 731.31483 262.5
[M+HCOO]- 793.31577 278.9
[M+CH3COO]- 807.33142 288.1
[M+Na-2H]- 769.29224 293.2
[M]+ 748.31702 307.4
[M]- 748.31812 307.4
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.