CID 49773858

[(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-[2-(1-piperidyl)ethyl]benzimidazol-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C35H49N5O7S
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=CN5CCN6CCCCC6
InChI
InChI=1S/C35H49N5O7S/c1-25(2)21-40(48(43,44)27-11-12-29-31(20-27)39(24-36-29)17-16-38-14-7-4-8-15-38)22-32(41)30(19-26-9-5-3-6-10-26)37-35(42)47-33-23-46-34-28(33)13-18-45-34/h3,5-6,9-12,20,24-25,28,30,32-34,41H,4,7-8,13-19,21-23H2,1-2H3,(H,37,42)/t28-,30-,32+,33-,34+/m0/s1
InChIKey
BLHNUKSAONKODX-CETYLCASSA-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-piperidin-1-ylethyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

683.33527 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.34255 247.1
[M+Na]+ 706.32449 242.7
[M-H]- 682.32799 257.4
[M+NH4]+ 701.36909 245.3
[M+K]+ 722.29843 244.9
[M+H-H2O]+ 666.33253 241.0
[M+HCOO]- 728.33347 249.5
[M+CH3COO]- 742.34912 273.2
[M+Na-2H]- 704.30994 241.1
[M]+ 683.33472 250.9
[M]- 683.33582 250.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.