CID 480390

(3r,3as,6ar)-hexahydrofuro [2,3-b]furan-3-yl n-(1s,2r)-1-benzyl-3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl) (6-[(dimethylamino)carbonyl] amino-2,2-dimethylhexyl) amino]-2-hydroxypropyl carbamate

Structural Information

Molecular Formula
C37H54N4O10S
SMILES
CC(C)NC(=O)NCCCCC(C)(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=C4OCCO5
InChI
InChI=1S/C37H54N4O10S/c1-25(2)39-35(43)38-17-9-8-16-37(3,4)24-41(52(45,46)32-14-10-13-30-33(32)48-20-19-47-30)22-29(42)28(21-26-11-6-5-7-12-26)40-36(44)51-31-23-50-34-27(31)15-18-49-34/h5-7,10-14,25,27-29,31,34,42H,8-9,15-24H2,1-4H3,(H,40,44)(H2,38,39,43)/t27-,28-,29+,31-,34+/m0/s1
InChIKey
VEAAFXQFPKEFML-DFYILHFSSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl-[2,2-dimethyl-6-(propan-2-ylcarbamoylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.3561 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.36338 276.9
[M+Na]+ 769.34532 278.8
[M-H]- 745.34882 279.3
[M+NH4]+ 764.38992 280.4
[M+K]+ 785.31926 283.8
[M+H-H2O]+ 729.35336 264.7
[M+HCOO]- 791.35430 281.0
[M+CH3COO]- 805.36995 292.4
[M+Na-2H]- 767.33077 299.9
[M]+ 746.35555 306.5
[M]- 746.35665 306.5
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.