CID 480512

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[d]1,3-dioxolan-5-ylsulfonyl) [4-(2-furylcarbonylamino)-2,2-dimethylbutyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C35H43N3O11S
SMILES
CC(C)(CCNC(=O)C1=CC=CO1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C35H43N3O11S/c1-35(2,13-14-36-32(40)29-9-6-15-44-29)21-38(50(42,43)24-10-11-28-30(18-24)48-22-47-28)19-27(39)26(17-23-7-4-3-5-8-23)37-34(41)49-31-20-46-33-25(31)12-16-45-33/h3-11,15,18,25-27,31,33,39H,12-14,16-17,19-22H2,1-2H3,(H,36,40)(H,37,41)/t25-,26-,27+,31-,33+/m0/s1
InChIKey
SWXCJQPIWSBPQW-ILSMJWDVSA-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-[4-(furan-2-carbonylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.26184 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.26912 266.4
[M+Na]+ 736.25106 269.6
[M-H]- 712.25456 271.6
[M+NH4]+ 731.29566 271.2
[M+K]+ 752.22500 281.9
[M+H-H2O]+ 696.25910 256.5
[M+HCOO]- 758.26004 271.8
[M+CH3COO]- 772.27569 274.6
[M+Na-2H]- 734.23651 280.4
[M]+ 713.26129 292.9
[M]- 713.26239 292.9
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.