CID 480563

((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-[(diethylamino)carbonylamino]-2,2-dimethylpentyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C36H52N4O10S
SMILES
CCN(CC)C(=O)NCCCC(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/c1-5-39(6-2)34(42)37-17-10-16-36(3,4)23-40(51(44,45)26-13-14-30-31(20-26)49-24-48-30)21-29(41)28(19-25-11-8-7-9-12-25)38-35(43)50-32-22-47-33-27(32)15-18-46-33/h7-9,11-14,20,27-29,32-33,41H,5-6,10,15-19,21-24H2,1-4H3,(H,37,42)(H,38,43)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
GSEGGVIQOKDSKT-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-[5-(diethylcarbamoylamino)-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

732.3404 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.34768 271.8
[M+Na]+ 755.32962 274.5
[M-H]- 731.33312 275.9
[M+NH4]+ 750.37422 276.0
[M+K]+ 771.30356 282.3
[M+H-H2O]+ 715.33766 260.1
[M+HCOO]- 777.33860 276.6
[M+CH3COO]- 791.35425 289.8
[M+Na-2H]- 753.31507 291.4
[M]+ 732.33985 301.0
[M]- 732.34095 301.0
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.