CID 480541

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

Structural Information

Molecular Formula
C37H47N3O12S2
SMILES
CC(C)(CCNS(=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/C37H47N3O12S2/c1-37(2,16-17-38-53(43,44)27-11-9-26(47-3)10-12-27)23-40(54(45,46)28-13-14-32-33(20-28)51-24-50-32)21-31(41)30(19-25-7-5-4-6-8-25)39-36(42)52-34-22-49-35-29(34)15-18-48-35/h4-14,20,29-31,34-35,38,41H,15-19,21-24H2,1-3H3,(H,39,42)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
IZMGLAHZIWRQRF-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-[4-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.26013 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.26741 274.0
[M+Na]+ 812.24935 280.5
[M-H]- 788.25285 279.0
[M+NH4]+ 807.29395 279.4
[M+K]+ 828.22329 284.9
[M+H-H2O]+ 772.25739 263.2
[M+HCOO]- 834.25833 280.0
[M+CH3COO]- 848.27398 282.7
[M+Na-2H]- 810.23480 290.0
[M]+ 789.25958 304.7
[M]- 789.26068 304.7
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.