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

literature stripe

Patent stripe

patents stripe