CID 480408

(3r,3as,6ar)-hexahydrofuro [2,3-b] furan-3-yl n-[(1s,2r)-3-((1,3-benzodioxol-5-ylsulfonyl)2,2-dimethyl-5-[(methylsulfonyl) amino]pentylamino)-1-benzyl-2-hydroxypropyl] carbamate

Structural Information

Molecular Formula
C32H45N3O11S2
SMILES
CC(C)(CCCNS(=O)(=O)C)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=CC=CC5=C4OCO5
InChI
InChI=1S/C32H45N3O11S2/c1-32(2,14-8-15-33-47(3,38)39)20-35(48(40,41)28-12-7-11-26-29(28)45-21-44-26)18-25(36)24(17-22-9-5-4-6-10-22)34-31(37)46-27-19-43-30-23(27)13-16-42-30/h4-7,9-12,23-25,27,30,33,36H,8,13-21H2,1-3H3,(H,34,37)/t23-,24-,25+,27-,30+/m0/s1
InChIKey
ZMEMHYOIHMSJFX-YKXZHFFPSA-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-4-ylsulfonyl-[5-(methanesulfonamido)-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

711.2496 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.25688 259.3
[M+Na]+ 734.23882 264.5
[M-H]- 710.24232 263.0
[M+NH4]+ 729.28342 264.0
[M+K]+ 750.21276 270.4
[M+H-H2O]+ 694.24686 249.4
[M+HCOO]- 756.24780 265.0
[M+CH3COO]- 770.26345 276.6
[M+Na-2H]- 732.22427 274.9
[M]+ 711.24905 286.0
[M]- 711.25015 286.0
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.