CID 480555

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

Structural Information

Molecular Formula
C36H45N3O11S
SMILES
CC(C)(CCCNC(=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/C36H45N3O11S/c1-36(2,14-7-15-37-33(41)30-10-6-16-45-30)22-39(51(43,44)25-11-12-29-31(19-25)49-23-48-29)20-28(40)27(18-24-8-4-3-5-9-24)38-35(42)50-32-21-47-34-26(32)13-17-46-34/h3-6,8-12,16,19,26-28,32,34,40H,7,13-15,17-18,20-23H2,1-2H3,(H,37,41)(H,38,42)/t26-,27-,28+,32-,34+/m0/s1
InChIKey
GBKVVLKSMAVMKF-IIYRJYHSSA-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-[5-(furan-2-carbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.27747 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.28475 269.0
[M+Na]+ 750.26669 272.2
[M-H]- 726.27019 274.2
[M+NH4]+ 745.31129 273.7
[M+K]+ 766.24063 284.3
[M+H-H2O]+ 710.27473 259.0
[M+HCOO]- 772.27567 274.3
[M+CH3COO]- 786.29132 277.1
[M+Na-2H]- 748.25214 283.1
[M]+ 727.27692 295.5
[M]- 727.27802 295.5
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.