CID 5743175

Schembl837274

Structural Information

Molecular Formula
C42H56N6O7S
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=C(N5CCC6=CC=CC=C6)NCCN7CCCC7
InChI
InChI=1S/C42H56N6O7S/c1-30(2)27-47(28-38(49)36(25-32-13-7-4-8-14-32)45-42(50)55-39-29-54-40-34(39)18-24-53-40)56(51,52)33-15-16-35-37(26-33)48(22-17-31-11-5-3-6-12-31)41(44-35)43-19-23-46-20-9-10-21-46/h3-8,11-16,26,30,34,36,38-40,49H,9-10,17-25,27-29H2,1-2H3,(H,43,44)(H,45,50)/t34-,36-,38+,39-,40+/m0/s1
InChIKey
WFYCYQFOMMHCMB-HSIJACDSSA-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)-2-(2-pyrrolidin-1-ylethylamino)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

788.3931 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.40038 259.8
[M+Na]+ 811.38232 272.5
[M-H]- 787.38582 274.2
[M+NH4]+ 806.42692 255.6
[M+K]+ 827.35626 256.9
[M+H-H2O]+ 771.39036 255.2
[M+HCOO]- 833.39130 264.8
[M+CH3COO]- 847.40695 292.3
[M+Na-2H]- 809.36777 272.3
[M]+ 788.39255 296.9
[M]- 788.39365 296.9
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

patents stripe