CID 6321073

(3r,3as,6ar)hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-3-[(1,3-benzodioxol-5-ylsulfonyl)(isobutyl)amino]-2-hydroxy-1-[4-(2-[acetylamino]ethoxy)benzyl]propylcarbamate

Structural Information

Molecular Formula
C32H43N3O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCNC(=O)C)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/C32H43N3O11S/c1-20(2)16-35(47(39,40)24-8-9-28-29(15-24)45-19-44-28)17-27(37)26(34-32(38)46-30-18-43-31-25(30)10-12-42-31)14-22-4-6-23(7-5-22)41-13-11-33-21(3)36/h4-9,15,20,25-27,30-31,37H,10-14,16-19H2,1-3H3,(H,33,36)(H,34,38)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
HGTYMUXIWABQEW-JIPUOCAHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(2-acetamidoethoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

677.26184 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.26912 260.0
[M+Na]+ 700.25106 262.2
[M-H]- 676.25456 263.6
[M+NH4]+ 695.29566 263.9
[M+K]+ 716.22500 270.6
[M+H-H2O]+ 660.25910 249.3
[M+HCOO]- 722.26004 264.8
[M+CH3COO]- 736.27569 276.3
[M+Na-2H]- 698.23651 277.9
[M]+ 677.26129 286.6
[M]- 677.26239 286.6
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.