CID 480684

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

Structural Information

Molecular Formula
C36H49N3O12S
SMILES
CC(C)(CCCNC(=O)O[C@@H]1CCOC1)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/C36H49N3O12S/c1-36(2,13-6-14-37-34(41)50-25-11-15-45-20-25)22-39(52(43,44)26-9-10-30-31(18-26)49-23-48-30)19-29(40)28(17-24-7-4-3-5-8-24)38-35(42)51-32-21-47-33-27(32)12-16-46-33/h3-5,7-10,18,25,27-29,32-33,40H,6,11-17,19-23H2,1-2H3,(H,37,41)(H,38,42)/t25-,27+,28+,29-,32+,33-/m1/s1
InChIKey
HRUDIHXYDPJAMP-FJJZGKFJSA-N
Compound name
[(3R)-oxolan-3-yl] N-[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.3037 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.31098 272.2
[M+Na]+ 770.29292 273.9
[M-H]- 746.29642 276.3
[M+NH4]+ 765.33752 276.0
[M+K]+ 786.26686 287.1
[M+H-H2O]+ 730.30096 262.2
[M+HCOO]- 792.30190 276.6
[M+CH3COO]- 806.31755 279.3
[M+Na-2H]- 768.27837 286.1
[M]+ 747.30315 294.9
[M]- 747.30425 294.9
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.