CID 480731

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [6-(n-ethylcarbamoyloxy)-2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C35H49N3O11S
SMILES
CCNC(=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/C35H49N3O11S/c1-4-36-33(40)45-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-44-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
TVKNIOUEWOELKB-OLNQLETPSA-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-[6-(ethylcarbamoyloxy)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.3088 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.31608 267.0
[M+Na]+ 742.29802 269.7
[M-H]- 718.30152 270.2
[M+NH4]+ 737.34262 270.7
[M+K]+ 758.27196 277.3
[M+H-H2O]+ 702.30606 255.6
[M+HCOO]- 764.30700 271.5
[M+CH3COO]- 778.32265 281.6
[M+Na-2H]- 740.28347 283.6
[M]+ 719.30825 291.4
[M]- 719.30935 291.4
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.