CID 480595

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

Structural Information

Molecular Formula
C37H51N3O10S
SMILES
CC(C)(CCCCNC(=O)C1CCC1)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(2,16-6-7-17-38-34(42)26-11-8-12-26)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
ZJHJMBSUODKSSH-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-[6-(cyclobutanecarbonylamino)-2,2-dimethylhexyl]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

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.33678 277.2
[M+Na]+ 752.31872 279.9
[M-H]- 728.32222 280.0
[M+NH4]+ 747.36332 280.6
[M+K]+ 768.29266 287.1
[M+H-H2O]+ 712.32676 244.8
[M+HCOO]- 774.32770 281.2
[M+CH3COO]- 788.34335 284.0
[M+Na-2H]- 750.30417 292.6
[M]+ 729.32895 300.8
[M]- 729.33005 300.8
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.