CID 455714

(r-(r*,s*))-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]]bis[carbamic acid], bis(phenylmethyl ester)

Structural Information

Molecular Formula
C36H41N3O6
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C36H41N3O6/c40-33(31(21-27-13-5-1-6-14-27)38-35(42)44-25-29-17-9-3-10-18-29)23-37-24-34(41)32(22-28-15-7-2-8-16-28)39-36(43)45-26-30-19-11-4-12-20-30/h1-20,31-34,37,40-41H,21-26H2,(H,38,42)(H,39,43)/t31-,32-,33+,34+/m0/s1
InChIKey
DINVEKSKHNZYSJ-PSWJWLENSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.29956 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.30684 242.8
[M+Na]+ 634.28878 235.7
[M-H]- 610.29228 249.0
[M+NH4]+ 629.33338 239.4
[M+K]+ 650.26272 233.3
[M+H-H2O]+ 594.29682 229.5
[M+HCOO]- 656.29776 257.2
[M+CH3COO]- 670.31341 262.7
[M+Na-2H]- 632.27423 240.1
[M]+ 611.29901 240.8
[M]- 611.30011 240.8
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

No patent data available for this compound.