CID 16073999

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[3-[[methyl(p-tolylsulfonyl)amino]methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C37H46N4O10S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(C)CC2=NOC3=C2C=C(C=C3)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)CC(C)C
InChI
InChI=1S/C37H46N4O10S2/c1-24(2)20-41(22-33(42)31(18-26-8-6-5-7-9-26)38-37(43)50-35-23-49-36-29(35)16-17-48-36)53(46,47)28-14-15-34-30(19-28)32(39-51-34)21-40(4)52(44,45)27-12-10-25(3)11-13-27/h5-15,19,24,29,31,33,35-36,42H,16-18,20-23H2,1-4H3,(H,38,43)/t29-,31-,33+,35-,36+/m0/s1
InChIKey
FFQIGHBKKOYXGX-HUMSRCPBSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[3-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.26556 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.27284 262.0
[M+Na]+ 793.25478 270.5
[M-H]- 769.25828 268.1
[M+NH4]+ 788.29938 268.5
[M+K]+ 809.22872 271.0
[M+H-H2O]+ 753.26282 249.3
[M+HCOO]- 815.26376 269.2
[M+CH3COO]- 829.27941 290.2
[M+Na-2H]- 791.24023 278.1
[M]+ 770.26501 301.3
[M]- 770.26611 301.3
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.