CID 480750

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

Structural Information

Molecular Formula
C35H49N3O12S
SMILES
CC(C)(CCCCOC(=O)NCCO)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/C35H49N3O12S/c1-35(2,13-6-7-16-46-33(41)36-14-15-39)22-38(51(43,44)25-10-11-29-30(19-25)49-23-48-29)20-28(40)27(18-24-8-4-3-5-9-24)37-34(42)50-31-21-47-32-26(31)12-17-45-32/h3-5,8-11,19,26-28,31-32,39-40H,6-7,12-18,20-23H2,1-2H3,(H,36,41)(H,37,42)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
LTELDKGQGNXDIE-OLNQLETPSA-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-(2-hydroxyethylcarbamoyloxy)-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

735.3037 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.31098 268.8
[M+Na]+ 758.29292 271.1
[M-H]- 734.29642 271.8
[M+NH4]+ 753.33752 272.4
[M+K]+ 774.26686 279.4
[M+H-H2O]+ 718.30096 257.5
[M+HCOO]- 780.30190 273.1
[M+CH3COO]- 794.31755 282.3
[M+Na-2H]- 756.27837 285.3
[M]+ 735.30315 292.2
[M]- 735.30425 292.2
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.