CID 480726

[5-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethyl-pentyl] pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C36H49N3O11S
SMILES
CC(C)(CCCOC(=O)N1CCCC1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C36H49N3O11S/c1-36(2,14-8-17-46-35(42)38-15-6-7-16-38)23-39(51(43,44)26-11-12-30-31(20-26)49-24-48-30)21-29(40)28(19-25-9-4-3-5-10-25)37-34(41)50-32-22-47-33-27(32)13-18-45-33/h3-5,9-12,20,27-29,32-33,40H,6-8,13-19,21-24H2,1-2H3,(H,37,41)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
BQDPTKZYKJPBGS-MSUBEGKCSA-N
Compound name
[5-[[(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]-4,4-dimethylpentyl] pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3088 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.31608 260.6
[M+Na]+ 754.29802 263.7
[M-H]- 730.30152 263.6
[M+NH4]+ 749.34262 264.2
[M+K]+ 770.27196 273.0
[M+H-H2O]+ 714.30606 248.4
[M+HCOO]- 776.30700 265.1
[M+CH3COO]- 790.32265 277.9
[M+Na-2H]- 752.28347 270.1
[M]+ 731.30825 281.7
[M]- 731.30935 281.7
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.