CID 480615

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

Structural Information

Molecular Formula
C39H48FN3O10S
SMILES
CC(C)(CCCCNC(=O)C1=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/C39H48FN3O10S/c1-39(2,17-6-7-18-41-36(45)27-10-12-28(40)13-11-27)24-43(54(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)53-35-23-50-37-30(35)16-19-49-37/h3-5,8-15,21,30-32,35,37,44H,6-7,16-20,22-25H2,1-2H3,(H,41,45)(H,42,46)/t30-,31-,32+,35-,37+/m0/s1
InChIKey
SYLXRCMXBHJYFZ-HFVUSPETSA-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-[(4-fluorobenzoyl)amino]-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

769.30444 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.31172 278.5
[M+Na]+ 792.29366 283.2
[M-H]- 768.29716 283.2
[M+NH4]+ 787.33826 283.3
[M+K]+ 808.26760 289.2
[M+H-H2O]+ 752.30170 266.1
[M+HCOO]- 814.30264 283.8
[M+CH3COO]- 828.31829 290.6
[M+Na-2H]- 790.27911 295.9
[M]+ 769.30389 308.6
[M]- 769.30499 308.6
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.