CID 480621

((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-(cyclopentylcarbonylamino)-2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C38H53N3O10S
SMILES
CC(C)(CCCCNC(=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/C38H53N3O10S/c1-38(2,17-8-9-18-39-35(43)27-12-6-7-13-27)24-41(52(45,46)28-14-15-32-33(21-28)50-25-49-32)22-31(42)30(20-26-10-4-3-5-11-26)40-37(44)51-34-23-48-36-29(34)16-19-47-36/h3-5,10-11,14-15,21,27,29-31,34,36,42H,6-9,12-13,16-20,22-25H2,1-2H3,(H,39,43)(H,40,44)/t29-,30-,31+,34-,36+/m0/s1
InChIKey
MHBHVSITKSMZMZ-GRAFKDALSA-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-(cyclopentanecarbonylamino)-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

743.34515 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.35243 272.8
[M+Na]+ 766.33437 276.1
[M-H]- 742.33787 277.3
[M+NH4]+ 761.37897 277.1
[M+K]+ 782.30831 287.5
[M+H-H2O]+ 726.34241 260.5
[M+HCOO]- 788.34335 277.6
[M+CH3COO]- 802.35900 284.3
[M+Na-2H]- 764.31982 286.6
[M]+ 743.34460 297.3
[M]- 743.34570 297.3
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.