CID 480748

((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-methoxycarbamoyloxy)-2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C34H47N3O12S
SMILES
CC(C)(CCCCOC(=O)NOC)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/C34H47N3O12S/c1-34(2,14-7-8-15-45-33(40)36-43-3)21-37(50(41,42)24-11-12-28-29(18-24)48-22-47-28)19-27(38)26(17-23-9-5-4-6-10-23)35-32(39)49-30-20-46-31-25(30)13-16-44-31/h4-6,9-12,18,25-27,30-31,38H,7-8,13-17,19-22H2,1-3H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
ASFHYPRRBMRGBX-JIPUOCAHSA-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-(methoxycarbamoyloxy)-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

721.288 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.29528 266.0
[M+Na]+ 744.27722 268.4
[M-H]- 720.28072 269.1
[M+NH4]+ 739.32182 269.6
[M+K]+ 760.25116 276.1
[M+H-H2O]+ 704.28526 254.8
[M+HCOO]- 766.28620 270.4
[M+CH3COO]- 780.30185 281.2
[M+Na-2H]- 742.26267 282.3
[M]+ 721.28745 289.4
[M]- 721.28855 289.4
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.