CID 480607

((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-{[bis(methylethyl)amino]carbonylamino}-2,2-dimethylhexyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C39H58N4O10S
SMILES
CC(C)N(C(C)C)C(=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/C39H58N4O10S/c1-26(2)43(27(3)4)37(45)40-18-11-10-17-39(5,6)24-42(54(47,48)29-14-15-33-34(21-29)52-25-51-33)22-32(44)31(20-28-12-8-7-9-13-28)41-38(46)53-35-23-50-36-30(35)16-19-49-36/h7-9,12-15,21,26-27,30-32,35-36,44H,10-11,16-20,22-25H2,1-6H3,(H,40,45)(H,41,46)/t30-,31-,32+,35-,36+/m0/s1
InChIKey
BDHYUJUXGGHZJC-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-[6-[di(propan-2-yl)carbamoylamino]-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

774.3874 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.39468 277.5
[M+Na]+ 797.37662 280.1
[M-H]- 773.38012 283.3
[M+NH4]+ 792.42122 282.3
[M+K]+ 813.35056 287.0
[M+H-H2O]+ 757.38466 265.3
[M+HCOO]- 819.38560 282.7
[M+CH3COO]- 833.40125 299.0
[M+Na-2H]- 795.36207 299.5
[M]+ 774.38685 311.5
[M]- 774.38795 311.5
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.