CID 480603

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

Structural Information

Molecular Formula
C36H49N3O11S
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/C36H49N3O11S/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/h5-7,10-13,19,27-29,32-33,40H,1,8-9,14-18,20-23H2,2-4H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
BKHZUPSEVIFDGL-MSUBEGKCSA-N
Compound name
prop-1-en-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

731.3088 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.31608 266.5
[M+Na]+ 754.29802 269.1
[M-H]- 730.30152 270.7
[M+NH4]+ 749.34262 270.6
[M+K]+ 770.27196 276.3
[M+H-H2O]+ 714.30606 255.0
[M+HCOO]- 776.30700 271.3
[M+CH3COO]- 790.32265 284.7
[M+Na-2H]- 752.28347 284.3
[M]+ 731.30825 293.4
[M]- 731.30935 293.4
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.