CID 480609

((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-(pyrrolidinylcarbonylamino)hexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C37H52N4O10S
SMILES
CC(C)(CCCCNC(=O)N1CCCC1)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/C37H52N4O10S/c1-37(2,15-6-7-16-38-35(43)40-17-8-9-18-40)24-41(52(45,46)27-12-13-31-32(21-27)50-25-49-31)22-30(42)29(20-26-10-4-3-5-11-26)39-36(44)51-33-23-48-34-28(33)14-19-47-34/h3-5,10-13,21,28-30,33-34,42H,6-9,14-20,22-25H2,1-2H3,(H,38,43)(H,39,44)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
AGWYNCOEOJHBNF-VTHVVLAZSA-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-(pyrrolidine-1-carbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.3404 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.34768 266.9
[M+Na]+ 767.32962 269.8
[M-H]- 743.33312 269.7
[M+NH4]+ 762.37422 270.5
[M+K]+ 783.30356 280.3
[M+H-H2O]+ 727.33766 254.3
[M+HCOO]- 789.33860 271.2
[M+CH3COO]- 803.35425 283.5
[M+Na-2H]- 765.31507 278.4
[M]+ 744.33985 290.4
[M]- 744.34095 290.4
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.