CID 480389

(3r,3as,6ar)-hexahydrofuro[2,3-b] furan-3-yl n-[(1s,2r)-1-benzyl-3-((2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl) 6-[(methoxycarbonyl) amino]-2,2-dimethylhexylamino)-2-hydroxypropyl] carbamate

Structural Information

Molecular Formula
C35H49N3O11S
SMILES
CC(C)(CCCCNC(=O)OC)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=CC=CC5=C4OCCO5
InChI
InChI=1S/C35H49N3O11S/c1-35(2,15-7-8-16-36-33(40)44-3)23-38(50(42,43)30-13-9-12-28-31(30)46-19-18-45-28)21-27(39)26(20-24-10-5-4-6-11-24)37-34(41)49-29-22-48-32-25(29)14-17-47-32/h4-6,9-13,25-27,29,32,39H,7-8,14-23H2,1-3H3,(H,36,40)(H,37,41)/t25-,26-,27+,29-,32+/m0/s1
InChIKey
PBQCUNXBSDIAAE-OZARJBQJSA-N
Compound name
methyl 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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.3088 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.31608 269.6
[M+Na]+ 742.29802 271.6
[M-H]- 718.30152 271.3
[M+NH4]+ 737.34262 272.7
[M+K]+ 758.27196 275.8
[M+H-H2O]+ 702.30606 257.9
[M+HCOO]- 764.30700 273.5
[M+CH3COO]- 778.32265 283.1
[M+Na-2H]- 740.28347 289.4
[M]+ 719.30825 294.5
[M]- 719.30935 294.5
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.