CID 480605

((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-[(4-fluorophenoxy)carbonylamino]-2,2-dimethylhexyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C39H48FN3O11S
SMILES
CC(C)(CCCCNC(=O)OC1=CC=C(C=C1)F)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/C39H48FN3O11S/c1-39(2,17-6-7-18-41-37(45)53-28-12-10-27(40)11-13-28)24-43(55(47,48)29-14-15-33-34(21-29)52-25-51-33)22-32(44)31(20-26-8-4-3-5-9-26)42-38(46)54-35-23-50-36-30(35)16-19-49-36/h3-5,8-15,21,30-32,35-36,44H,6-7,16-20,22-25H2,1-2H3,(H,41,45)(H,42,46)/t30-,31-,32+,35-,36+/m0/s1
InChIKey
ORWRYKNPRCGSDI-NKUPVFRDSA-N
Compound name
(4-fluorophenyl) 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

785.2994 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.30668 280.2
[M+Na]+ 808.28862 284.6
[M-H]- 784.29212 284.8
[M+NH4]+ 803.33322 284.9
[M+K]+ 824.26256 290.6
[M+H-H2O]+ 768.29666 267.9
[M+HCOO]- 830.29760 285.3
[M+CH3COO]- 844.31325 292.2
[M+Na-2H]- 806.27407 297.3
[M]+ 785.29885 309.4
[M]- 785.29995 309.4
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.