CID 480634

((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]carbonylamino}-2,2-dimethylhexyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C37H54N4O10S
SMILES
CC(C)(C)NC(=O)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/C37H54N4O10S/c1-36(2,3)40-34(43)38-17-10-9-16-37(4,5)23-41(52(45,46)26-13-14-30-31(20-26)50-24-49-30)21-29(42)28(19-25-11-7-6-8-12-25)39-35(44)51-32-22-48-33-27(32)15-18-47-33/h6-8,11-14,20,27-29,32-33,42H,9-10,15-19,21-24H2,1-5H3,(H,39,44)(H2,38,40,43)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
RXBIRJGDIXCTGJ-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-butylcarbamoylamino)-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

746.3561 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.36338 273.0
[M+Na]+ 769.34532 276.4
[M-H]- 745.34882 276.7
[M+NH4]+ 764.38992 277.2
[M+K]+ 785.31926 283.9
[M+H-H2O]+ 729.35336 261.1
[M+HCOO]- 791.35430 277.8
[M+CH3COO]- 805.36995 289.8
[M+Na-2H]- 767.33077 291.8
[M]+ 746.35555 300.2
[M]- 746.35665 300.2
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.