CID 480592

((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-5-{[benzylamino]carbonylamino}pentyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C39H50N4O10S
SMILES
CC(C)(CCCNC(=O)NCC1=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/C39H50N4O10S/c1-39(2,17-9-18-40-37(45)41-22-28-12-7-4-8-13-28)25-43(54(47,48)29-14-15-33-34(21-29)52-26-51-33)23-32(44)31(20-27-10-5-3-6-11-27)42-38(46)53-35-24-50-36-30(35)16-19-49-36/h3-8,10-15,21,30-32,35-36,44H,9,16-20,22-26H2,1-2H3,(H,42,46)(H2,40,41,45)/t30-,31-,32+,35-,36+/m0/s1
InChIKey
QXPJCMARPLLAQY-NKUPVFRDSA-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-(benzylcarbamoylamino)-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

766.32477 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.33205 280.1
[M+Na]+ 789.31399 284.1
[M-H]- 765.31749 284.3
[M+NH4]+ 784.35859 284.7
[M+K]+ 805.28793 292.0
[M+H-H2O]+ 749.32203 267.2
[M+HCOO]- 811.32297 285.1
[M+CH3COO]- 825.33862 287.7
[M+Na-2H]- 787.29944 298.6
[M]+ 766.32422 311.1
[M]- 766.32532 311.1
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.