CID 480627

((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-{[(4-methoxyphenyl)sulfonyl]amino}-2,2-dimethylhexyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C39H51N3O12S2
SMILES
CC(C)(CCCCNS(=O)(=O)C1=CC=C(C=C1)OC)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/C39H51N3O12S2/c1-39(2,18-7-8-19-40-55(45,46)29-13-11-28(49-3)12-14-29)25-42(56(47,48)30-15-16-34-35(22-30)53-26-52-34)23-33(43)32(21-27-9-5-4-6-10-27)41-38(44)54-36-24-51-37-31(36)17-20-50-37/h4-6,9-16,22,31-33,36-37,40,43H,7-8,17-21,23-26H2,1-3H3,(H,41,44)/t31-,32-,33+,36-,37+/m0/s1
InChIKey
UNUYSANAGJSVMO-TXNICTPDSA-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-[(4-methoxyphenyl)sulfonylamino]-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

817.29144 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.29872 279.2
[M+Na]+ 840.28066 285.7
[M-H]- 816.28416 284.2
[M+NH4]+ 835.32526 284.6
[M+K]+ 856.25460 289.9
[M+H-H2O]+ 800.28870 268.2
[M+HCOO]- 862.28964 285.1
[M+CH3COO]- 876.30529 294.4
[M+Na-2H]- 838.26611 295.4
[M]+ 817.29089 310.0
[M]- 817.29199 310.0
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.