CID 480611

((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-[(propylsulfonyl)amino]hexyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C35H51N3O11S2
SMILES
CCCS(=O)(=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/C35H51N3O11S2/c1-4-18-50(41,42)36-16-9-8-15-35(2,3)23-38(51(43,44)26-12-13-30-31(20-26)48-24-47-30)21-29(39)28(19-25-10-6-5-7-11-25)37-34(40)49-32-22-46-33-27(32)14-17-45-33/h5-7,10-13,20,27-29,32-33,36,39H,4,8-9,14-19,21-24H2,1-3H3,(H,37,40)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
KKVISMCMDZZWGU-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-(propylsulfonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.2965 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.30378 267.3
[M+Na]+ 776.28572 272.5
[M-H]- 752.28922 271.0
[M+NH4]+ 771.33032 272.0
[M+K]+ 792.25966 278.0
[M+H-H2O]+ 736.29376 257.2
[M+HCOO]- 798.29470 272.7
[M+CH3COO]- 812.31035 284.2
[M+Na-2H]- 774.27117 283.2
[M]+ 753.29595 294.1
[M]- 753.29705 294.1
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.