CID 481841

[r-(r*,s*)]-n,n'-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]bisbenzeneacetamide

Structural Information

Molecular Formula
C36H41N3O4
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)O)O)NC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C36H41N3O4/c40-33(31(21-27-13-5-1-6-14-27)38-35(42)23-29-17-9-3-10-18-29)25-37-26-34(41)32(22-28-15-7-2-8-16-28)39-36(43)24-30-19-11-4-12-20-30/h1-20,31-34,37,40-41H,21-26H2,(H,38,42)(H,39,43)/t31-,32-,33+,34+/m0/s1
InChIKey
VHRYTDMCWBDEEL-PSWJWLENSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(2-phenylacetyl)amino]butyl]amino]-1-phenylbutan-2-yl]-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.3097 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.31698 238.5
[M+Na]+ 602.29892 231.9
[M-H]- 578.30242 244.7
[M+NH4]+ 597.34352 236.5
[M+K]+ 618.27286 227.4
[M+H-H2O]+ 562.30696 225.7
[M+HCOO]- 624.30790 252.6
[M+CH3COO]- 638.32355 259.7
[M+Na-2H]- 600.28437 235.3
[M]+ 579.30915 234.1
[M]- 579.31025 234.1
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.