CID 480734

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

Structural Information

Molecular Formula
C37H53N3O11S
SMILES
CCCCNC(=O)OCCCCC(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/C37H53N3O11S/c1-4-5-17-38-35(42)47-18-10-9-16-37(2,3)24-40(52(44,45)27-13-14-31-32(21-27)50-25-49-31)22-30(41)29(20-26-11-7-6-8-12-26)39-36(43)51-33-23-48-34-28(33)15-19-46-34/h6-8,11-14,21,28-30,33-34,41H,4-5,9-10,15-20,22-25H2,1-3H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
FGHVSWWTSJFXLE-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-[6-(butylcarbamoyloxy)-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

747.3401 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.34738 272.3
[M+Na]+ 770.32932 275.1
[M-H]- 746.33282 275.6
[M+NH4]+ 765.37392 276.1
[M+K]+ 786.30326 282.4
[M+H-H2O]+ 730.33736 260.8
[M+HCOO]- 792.33830 276.7
[M+CH3COO]- 806.35395 286.7
[M+Na-2H]- 768.31477 289.2
[M]+ 747.33955 296.8
[M]- 747.34065 296.8
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.