CID 5743179

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl({1-[(1-methyl-1h-imidazol-5-yl)methyl]-1h-benzimidazol-6-yl}sulfonyl)amino]propyl}carbamate

Structural Information

Molecular Formula
C33H42N6O7S
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=CN=CN6C
InChI
InChI=1S/C33H42N6O7S/c1-22(2)16-39(47(42,43)25-9-10-27-29(14-25)38(21-35-27)17-24-15-34-20-37(24)3)18-30(40)28(13-23-7-5-4-6-8-23)36-33(41)46-31-19-45-32-26(31)11-12-44-32/h4-10,14-15,20-22,26,28,30-32,40H,11-13,16-19H2,1-3H3,(H,36,41)/t26-,28-,30+,31-,32+/m0/s1
InChIKey
UNTAVWMUCIPTDE-KABBYPAESA-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-[(3-methylimidazol-4-yl)methyl]benzimidazol-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

666.28357 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.29085 243.7
[M+Na]+ 689.27279 243.4
[M-H]- 665.27629 256.4
[M+NH4]+ 684.31739 244.1
[M+K]+ 705.24673 246.5
[M+H-H2O]+ 649.28083 239.6
[M+HCOO]- 711.28177 250.8
[M+CH3COO]- 725.29742 269.6
[M+Na-2H]- 687.25824 237.3
[M]+ 666.28302 252.9
[M]- 666.28412 252.9
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.