CID 445305

Inhibitor bea388

Structural Information

Molecular Formula
C35H43N3O8
SMILES
CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@@H](CC2=CC=CC=C12)O)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
InChIKey
VZNNJZGVQVNHCM-CDNLURBZSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

27
Patents

633.305 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.31228 245.1
[M+Na]+ 656.29422 237.1
[M-H]- 632.29772 248.8
[M+NH4]+ 651.33882 243.4
[M+K]+ 672.26816 238.9
[M+H-H2O]+ 616.30226 235.6
[M+HCOO]- 678.30320 254.0
[M+CH3COO]- 692.31885 270.1
[M+Na-2H]- 654.27967 236.4
[M]+ 633.30445 243.7
[M]- 633.30555 243.7
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

patents stripe