CID 5743174

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl [(1s,2r)-1-benzyl-2-hydroxy-3-(isobutyl{[1-(pyridin-4-ylmethyl)-1h-benzimidazol-6-yl]sulfonyl}amino)propyl]carbamate

Structural Information

Molecular Formula
C34H41N5O7S
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=CN5CC6=CC=NC=C6
InChI
InChI=1S/C34H41N5O7S/c1-23(2)18-39(47(42,43)26-8-9-28-30(17-26)38(22-36-28)19-25-10-13-35-14-11-25)20-31(40)29(16-24-6-4-3-5-7-24)37-34(41)46-32-21-45-33-27(32)12-15-44-33/h3-11,13-14,17,22-23,27,29,31-33,40H,12,15-16,18-21H2,1-2H3,(H,37,41)/t27-,29-,31+,32-,33+/m0/s1
InChIKey
OQSPBEBMTZPTCE-XGSCTRBWSA-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-(pyridin-4-ylmethyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.27264 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.27992 243.8
[M+Na]+ 686.26186 242.7
[M-H]- 662.26536 255.9
[M+NH4]+ 681.30646 243.1
[M+K]+ 702.23580 244.7
[M+H-H2O]+ 646.26990 237.6
[M+HCOO]- 708.27084 250.6
[M+CH3COO]- 722.28649 269.3
[M+Na-2H]- 684.24731 240.4
[M]+ 663.27209 251.2
[M]- 663.27319 251.2
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.