CID 16073978

Benzyl n-[[5-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]benzofuran-3-yl]methyl]carbamate

Structural Information

Molecular Formula
C38H45N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OC=C5CNC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C38H45N3O10S/c1-25(2)20-41(21-33(42)32(17-26-9-5-3-6-10-26)40-38(44)51-35-24-49-36-30(35)15-16-47-36)52(45,46)29-13-14-34-31(18-29)28(23-48-34)19-39-37(43)50-22-27-11-7-4-8-12-27/h3-14,18,23,25,30,32-33,35-36,42H,15-17,19-22,24H2,1-2H3,(H,39,43)(H,40,44)/t30-,32-,33+,35-,36+/m0/s1
InChIKey
XWXMDJYWFQJYOX-XAWRLJRKSA-N
Compound name
benzyl N-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.2826 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.28988 269.1
[M+Na]+ 758.27182 275.2
[M-H]- 734.27532 275.1
[M+NH4]+ 753.31642 274.8
[M+K]+ 774.24576 262.8
[M+H-H2O]+ 718.27986 257.6
[M+HCOO]- 780.28080 275.4
[M+CH3COO]- 794.29645 284.1
[M+Na-2H]- 756.25727 286.6
[M]+ 735.28205 304.1
[M]- 735.28315 304.1
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.