CID 480581

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

Structural Information

Molecular Formula
C38H45F2N3O10S
SMILES
CC(C)(CCCNC(=O)C1=CC(=CC(=C1)F)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/C38H45F2N3O10S/c1-38(2,12-6-13-41-35(45)25-16-26(39)18-27(40)17-25)22-43(54(47,48)28-9-10-32-33(19-28)52-23-51-32)20-31(44)30(15-24-7-4-3-5-8-24)42-37(46)53-34-21-50-36-29(34)11-14-49-36/h3-5,7-10,16-19,29-31,34,36,44H,6,11-15,20-23H2,1-2H3,(H,41,45)(H,42,46)/t29-,30-,31+,34-,36+/m0/s1
InChIKey
NIOSWCGUIJILGI-GRAFKDALSA-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-[5-[(3,5-difluorobenzoyl)amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.27936 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.28664 279.2
[M+Na]+ 796.26858 284.2
[M-H]- 772.27208 284.1
[M+NH4]+ 791.31318 284.2
[M+K]+ 812.24252 289.8
[M+H-H2O]+ 756.27662 267.2
[M+HCOO]- 818.27756 284.6
[M+CH3COO]- 832.29321 291.8
[M+Na-2H]- 794.25403 297.0
[M]+ 773.27881 309.6
[M]- 773.27991 309.6
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.