CID 480434

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

Structural Information

Molecular Formula
C36H51N3O11S
SMILES
CC(C)OC(=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/C36H51N3O11S/c1-24(2)49-34(41)37-16-9-8-15-36(3,4)22-39(51(43,44)26-12-13-30-31(19-26)48-23-47-30)20-29(40)28(18-25-10-6-5-7-11-25)38-35(42)50-32-21-46-33-27(32)14-17-45-33/h5-7,10-13,19,24,27-29,32-33,40H,8-9,14-18,20-23H2,1-4H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
YPMCSPCCTQSZMH-MSUBEGKCSA-N
Compound name
propan-2-yl N-[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.3244 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.33168 268.3
[M+Na]+ 756.31362 271.0
[M-H]- 732.31712 272.4
[M+NH4]+ 751.35822 272.4
[M+K]+ 772.28756 278.2
[M+H-H2O]+ 716.32166 256.8
[M+HCOO]- 778.32260 273.1
[M+CH3COO]- 792.33825 285.1
[M+Na-2H]- 754.29907 286.1
[M]+ 733.32385 295.1
[M]- 733.32495 295.1
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.