CID 480597

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

Structural Information

Molecular Formula
C39H49N3O10S
SMILES
CC(C)(CCCCNC(=O)C1=CC=CC=C1)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/C39H49N3O10S/c1-39(2,18-9-10-19-40-36(44)28-13-7-4-8-14-28)25-42(53(46,47)29-15-16-33-34(22-29)51-26-50-33)23-32(43)31(21-27-11-5-3-6-12-27)41-38(45)52-35-24-49-37-30(35)17-20-48-37/h3-8,11-16,22,30-32,35,37,43H,9-10,17-21,23-26H2,1-2H3,(H,40,44)(H,41,45)/t30-,31-,32+,35-,37+/m0/s1
InChIKey
JPRDJOZVHFCRPZ-HFVUSPETSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-benzamido-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.31384 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.32112 275.2
[M+Na]+ 774.30306 279.7
[M-H]- 750.30656 279.7
[M+NH4]+ 769.34766 279.9
[M+K]+ 790.27700 286.2
[M+H-H2O]+ 734.31110 262.5
[M+HCOO]- 796.31204 280.5
[M+CH3COO]- 810.32769 286.9
[M+Na-2H]- 772.28851 292.1
[M]+ 751.31329 304.9
[M]- 751.31439 304.9
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.