CID 480565

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

Structural Information

Molecular Formula
C36H50N4O11S
SMILES
CC(C)(CCCNC(=O)N1CCOCC1)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/C36H50N4O11S/c1-36(2,12-6-13-37-34(42)39-14-17-46-18-15-39)23-40(52(44,45)26-9-10-30-31(20-26)50-24-49-30)21-29(41)28(19-25-7-4-3-5-8-25)38-35(43)51-32-22-48-33-27(32)11-16-47-33/h3-5,7-10,20,27-29,32-33,41H,6,11-19,21-24H2,1-2H3,(H,37,42)(H,38,43)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
HYHNNTRARPMCBW-MSUBEGKCSA-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-[2,2-dimethyl-5-(morpholine-4-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.3197 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.32698 270.4
[M+Na]+ 769.30892 271.4
[M-H]- 745.31242 271.6
[M+NH4]+ 764.35352 273.2
[M+K]+ 785.28286 280.3
[M+H-H2O]+ 729.31696 259.6
[M+HCOO]- 791.31790 273.9
[M+CH3COO]- 805.33355 276.7
[M+Na-2H]- 767.29437 285.5
[M]+ 746.31915 293.6
[M]- 746.32025 293.6
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.