CID 5481941

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

Structural Information

Molecular Formula
C36H52N4O9S2
SMILES
CC(C)(C)NC(=S)NCCCC(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/c1-35(2,3)39-33(50)37-16-9-15-36(4,5)22-40(51(43,44)25-12-13-29-30(19-25)48-23-47-29)20-28(41)27(18-24-10-7-6-8-11-24)38-34(42)49-31-21-46-32-26(31)14-17-45-32/h6-8,10-13,19,26-28,31-32,41H,9,14-18,20-23H2,1-5H3,(H,38,42)(H2,37,39,50)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
PQBDQQACIPCTON-OLNQLETPSA-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-[5-(tert-butylcarbamothioylamino)-2,2-dimethylpentyl]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

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.32485 271.8
[M+Na]+ 771.30679 277.4
[M-H]- 747.31029 276.2
[M+NH4]+ 766.35139 277.1
[M+K]+ 787.28073 283.7
[M+H-H2O]+ 731.31483 261.2
[M+HCOO]- 793.31577 277.6
[M+CH3COO]- 807.33142 287.1
[M+Na-2H]- 769.29224 290.9
[M]+ 748.31702 304.2
[M]- 748.31812 304.2
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.