CID 480590

((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-5-[(propylamino)carbonylamino]pentyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C35H50N4O10S
SMILES
CCCNC(=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/C35H50N4O10S/c1-4-15-36-33(41)37-16-8-14-35(2,3)22-39(50(43,44)25-11-12-29-30(19-25)48-23-47-29)20-28(40)27(18-24-9-6-5-7-10-24)38-34(42)49-31-21-46-32-26(31)13-17-45-32/h5-7,9-12,19,26-28,31-32,40H,4,8,13-18,20-23H2,1-3H3,(H,38,42)(H2,36,37,41)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
VVFQBKJTURIIIZ-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-[2,2-dimethyl-5-(propylcarbamoylamino)pentyl]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

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.33205 270.3
[M+Na]+ 741.31399 273.0
[M-H]- 717.31749 273.3
[M+NH4]+ 736.35859 274.2
[M+K]+ 757.28793 281.8
[M+H-H2O]+ 701.32203 258.7
[M+HCOO]- 763.32297 274.8
[M+CH3COO]- 777.33862 284.8
[M+Na-2H]- 739.29944 288.8
[M]+ 718.32422 297.0
[M]- 718.32532 297.0
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.