CID 480638

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [7-(cyclobutylcarbonylamino)-2,2-dimethylheptyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C38H53N3O10S
SMILES
CC(C)(CCCCCNC(=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/C38H53N3O10S/c1-38(2,17-7-4-8-18-39-35(43)27-12-9-13-27)24-41(52(45,46)28-14-15-32-33(21-28)50-25-49-32)22-31(42)30(20-26-10-5-3-6-11-26)40-37(44)51-34-23-48-36-29(34)16-19-47-36/h3,5-6,10-11,14-15,21,27,29-31,34,36,42H,4,7-9,12-13,16-20,22-25H2,1-2H3,(H,39,43)(H,40,44)/t29-,30-,31+,34-,36+/m0/s1
InChIKey
DPCXJLKLOKLFHB-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-[7-(cyclobutanecarbonylamino)-2,2-dimethylheptyl]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 279.7
[M+Na]+ 766.33437 282.5
[M-H]- 742.33787 282.6
[M+NH4]+ 761.37897 283.2
[M+K]+ 782.30831 289.6
[M+H-H2O]+ 726.34241 248.6
[M+HCOO]- 788.34335 283.7
[M+CH3COO]- 802.35900 286.5
[M+Na-2H]- 764.31982 295.3
[M]+ 743.34460 303.4
[M]- 743.34570 303.4
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.