CID 5743170

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-1-benzyl-2-hydroxy-3-(isobutyl{[1-(2-phenylethyl)-1h-benzimidazol-6-yl]sulfonyl}amino)propyl]carbamate

Structural Information

Molecular Formula
C36H44N4O7S
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)N=CN5CCC6=CC=CC=C6
InChI
InChI=1S/C36H44N4O7S/c1-25(2)21-40(48(43,44)28-13-14-30-32(20-28)39(24-37-30)17-15-26-9-5-3-6-10-26)22-33(41)31(19-27-11-7-4-8-12-27)38-36(42)47-34-23-46-35-29(34)16-18-45-35/h3-14,20,24-25,29,31,33-35,41H,15-19,21-23H2,1-2H3,(H,38,42)/t29-,31-,33+,34-,35+/m0/s1
InChIKey
LMCLECJAOGIBND-YDLGKSTBSA-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-[2-methylpropyl-[3-(2-phenylethyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.2931 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.30038 250.8
[M+Na]+ 699.28232 248.8
[M-H]- 675.28582 263.4
[M+NH4]+ 694.32692 250.7
[M+K]+ 715.25626 250.6
[M+H-H2O]+ 659.29036 244.8
[M+HCOO]- 721.29130 258.0
[M+CH3COO]- 735.30695 272.1
[M+Na-2H]- 697.26777 246.4
[M]+ 676.29255 258.2
[M]- 676.29365 258.2
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.