CID 480583

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

Structural Information

Molecular Formula
C37H46FN3O11S2
SMILES
CC(C)(CCCNS(=O)(=O)C1=CC=C(C=C1)F)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/C37H46FN3O11S2/c1-37(2,16-6-17-39-53(44,45)27-11-9-26(38)10-12-27)23-41(54(46,47)28-13-14-32-33(20-28)51-24-50-32)21-31(42)30(19-25-7-4-3-5-8-25)40-36(43)52-34-22-49-35-29(34)15-18-48-35/h3-5,7-14,20,29-31,34-35,39,42H,6,15-19,21-24H2,1-2H3,(H,40,43)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
IPCQRNKJXFWEFS-DDRLJDNISA-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-[(4-fluorophenyl)sulfonylamino]-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

791.2558 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.26308 275.9
[M+Na]+ 814.24502 282.7
[M-H]- 790.24852 281.0
[M+NH4]+ 809.28962 281.5
[M+K]+ 830.21896 287.0
[M+H-H2O]+ 774.25306 264.9
[M+HCOO]- 836.25400 282.0
[M+CH3COO]- 850.26965 289.6
[M+Na-2H]- 812.23047 292.0
[M]+ 791.25525 307.4
[M]- 791.25635 307.4
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.