CID 470115

Chembl124770

Structural Information

Molecular Formula
C40H46N4O8
SMILES
CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C40H46N4O8/c1-41-37(47)31(23-27-15-7-3-8-16-27)43-39(49)35(51-25-29-19-11-5-12-20-29)33(45)34(46)36(52-26-30-21-13-6-14-22-30)40(50)44-32(38(48)42-2)24-28-17-9-4-10-18-28/h3-22,31-36,45-46H,23-26H2,1-2H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
InChIKey
OYHGHUUKXDXKCF-UWNKZCSISA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

710.33154 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.33882 260.0
[M+Na]+ 733.32076 248.8
[M-H]- 709.32426 265.4
[M+NH4]+ 728.36536 251.6
[M+K]+ 749.29470 251.1
[M+H-H2O]+ 693.32880 246.9
[M+HCOO]- 755.32974 270.9
[M+CH3COO]- 769.34539 285.3
[M+Na-2H]- 731.30621 253.4
[M]+ 710.33099 257.9
[M]- 710.33209 257.9
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

patents stripe