CID 480626

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[6-[(4-fluorophenyl)sulfonylamino]-2,2-dimethyl-hexyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C38H48FN3O11S2
SMILES
CC(C)(CCCCNS(=O)(=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/C38H48FN3O11S2/c1-38(2,17-6-7-18-40-54(45,46)28-12-10-27(39)11-13-28)24-42(55(47,48)29-14-15-33-34(21-29)52-25-51-33)22-32(43)31(20-26-8-4-3-5-9-26)41-37(44)53-35-23-50-36-30(35)16-19-49-36/h3-5,8-15,21,30-32,35-36,40,43H,6-7,16-20,22-25H2,1-2H3,(H,41,44)/t30-,31-,32+,35-,36+/m0/s1
InChIKey
UHFYMRNNBUZGRV-NKUPVFRDSA-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-fluorophenyl)sulfonylamino]-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

805.2714 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.27868 278.5
[M+Na]+ 828.26062 285.3
[M-H]- 804.26412 283.6
[M+NH4]+ 823.30522 284.1
[M+K]+ 844.23456 289.5
[M+H-H2O]+ 788.26866 267.4
[M+HCOO]- 850.26960 284.5
[M+CH3COO]- 864.28525 292.0
[M+Na-2H]- 826.24607 294.7
[M]+ 805.27085 310.0
[M]- 805.27195 310.0
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.