CID 480732

((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-(n-propylcarbamoyloxy)hexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C36H51N3O11S
SMILES
CCCNC(=O)OCCCCC(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/C36H51N3O11S/c1-4-16-37-34(41)46-17-9-8-15-36(2,3)23-39(51(43,44)26-12-13-30-31(20-26)49-24-48-30)21-29(40)28(19-25-10-6-5-7-11-25)38-35(42)50-32-22-47-33-27(32)14-18-45-33/h5-7,10-13,20,27-29,32-33,40H,4,8-9,14-19,21-24H2,1-3H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
IRSILXXIVLOKCR-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-(propylcarbamoyloxy)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.3244 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.33168 269.7
[M+Na]+ 756.31362 272.4
[M-H]- 732.31712 272.9
[M+NH4]+ 751.35822 273.4
[M+K]+ 772.28756 279.8
[M+H-H2O]+ 716.32166 258.2
[M+HCOO]- 778.32260 274.1
[M+CH3COO]- 792.33825 284.2
[M+Na-2H]- 754.29907 286.4
[M]+ 733.32385 294.1
[M]- 733.32495 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.