CID 480520

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

Structural Information

Molecular Formula
C35H50N4O10S
SMILES
CCN(CC)C(=O)NCCC(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/C35H50N4O10S/c1-5-38(6-2)33(41)36-16-15-35(3,4)22-39(50(43,44)25-12-13-29-30(19-25)48-23-47-29)20-28(40)27(18-24-10-8-7-9-11-24)37-34(42)49-31-21-46-32-26(31)14-17-45-32/h7-13,19,26-28,31-32,40H,5-6,14-18,20-23H2,1-4H3,(H,36,41)(H,37,42)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
MCGFAMXCFCZBMV-OLNQLETPSA-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-(diethylcarbamoylamino)-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

718.32477 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.33205 269.1
[M+Na]+ 741.31399 271.8
[M-H]- 717.31749 273.2
[M+NH4]+ 736.35859 273.3
[M+K]+ 757.28793 279.7
[M+H-H2O]+ 701.32203 257.5
[M+HCOO]- 763.32297 274.0
[M+CH3COO]- 777.33862 287.2
[M+Na-2H]- 739.29944 288.6
[M]+ 718.32422 298.3
[M]- 718.32532 298.3
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.