CID 480652

((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-7-(morpholin-4-ylcarbonylamino)heptyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C38H54N4O11S
SMILES
CC(C)(CCCCCNC(=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/C38H54N4O11S/c1-38(2,14-7-4-8-15-39-36(44)41-16-19-48-20-17-41)25-42(54(46,47)28-11-12-32-33(22-28)52-26-51-32)23-31(43)30(21-27-9-5-3-6-10-27)40-37(45)53-34-24-50-35-29(34)13-18-49-35/h3,5-6,9-12,22,29-31,34-35,43H,4,7-8,13-21,23-26H2,1-2H3,(H,39,44)(H,40,45)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
CFDLHJZVTOPFEU-DDRLJDNISA-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-7-(morpholine-4-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.35095 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.35823 275.6
[M+Na]+ 797.34017 276.6
[M-H]- 773.34367 276.8
[M+NH4]+ 792.38477 278.4
[M+K]+ 813.31411 285.3
[M+H-H2O]+ 757.34821 264.7
[M+HCOO]- 819.34915 279.0
[M+CH3COO]- 833.36480 281.7
[M+Na-2H]- 795.32562 290.9
[M]+ 774.35040 298.9
[M]- 774.35150 298.9
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.