CID 480578

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

Structural Information

Molecular Formula
C37H51N3O10S
SMILES
CC(C)(CCCNC(=O)C1CCCC1)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/C37H51N3O10S/c1-37(2,16-8-17-38-34(42)26-11-6-7-12-26)23-40(51(44,45)27-13-14-31-32(20-27)49-24-48-31)21-30(41)29(19-25-9-4-3-5-10-25)39-36(43)50-33-22-47-35-28(33)15-18-46-35/h3-5,9-10,13-14,20,26,28-30,33,35,41H,6-8,11-12,15-19,21-24H2,1-2H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,35+/m0/s1
InChIKey
FXOYFAAWTRAXBX-DPTDKKPSSA-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-[5-(cyclopentanecarbonylamino)-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

729.3295 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.33678 270.2
[M+Na]+ 752.31872 273.5
[M-H]- 728.32222 274.6
[M+NH4]+ 747.36332 274.5
[M+K]+ 768.29266 285.1
[M+H-H2O]+ 712.32676 257.9
[M+HCOO]- 774.32770 275.1
[M+CH3COO]- 788.34335 281.8
[M+Na-2H]- 750.30417 283.9
[M]+ 729.32895 294.6
[M]- 729.33005 294.6
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.