CID 480633

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

Structural Information

Molecular Formula
C36H52N4O10S
SMILES
CCCNC(=O)NCCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)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/C36H52N4O10S/c1-4-16-37-34(42)38-17-9-8-15-36(2,3)23-40(51(44,45)26-12-13-30-31(20-26)49-24-48-30)21-29(41)28(19-25-10-6-5-7-11-25)39-35(43)50-32-22-47-33-27(32)14-18-46-33/h5-7,10-13,20,27-29,32-33,41H,4,8-9,14-19,21-24H2,1-3H3,(H,39,43)(H2,37,38,42)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
NVIKSWDFTSTVIC-MSUBEGKCSA-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-[2,2-dimethyl-6-(propylcarbamoylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.3404 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.34768 273.0
[M+Na]+ 755.32962 275.7
[M-H]- 731.33312 276.0
[M+NH4]+ 750.37422 276.9
[M+K]+ 771.30356 284.4
[M+H-H2O]+ 715.33766 261.4
[M+HCOO]- 777.33860 277.5
[M+CH3COO]- 791.35425 287.4
[M+Na-2H]- 753.31507 291.6
[M]+ 732.33985 299.8
[M]- 732.34095 299.8
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.