CID 468456

Chembl358558

Structural Information

Molecular Formula
C37H38N2O6
SMILES
COC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)OC)[C@H](CC4=CC=CC=C4)O)CCC5=CC=CC=C5
InChI
InChI=1S/C37H38N2O6/c1-44-35(41)30-17-9-15-28(21-30)24-38-32(20-19-26-11-5-3-6-12-26)34(33(40)23-27-13-7-4-8-14-27)39(37(38)43)25-29-16-10-18-31(22-29)36(42)45-2/h3-18,21-22,32-34,40H,19-20,23-25H2,1-2H3/t32-,33+,34+/m1/s1
InChIKey
XPLMELKYGGOENF-WKNISULPSA-N
Compound name
methyl 3-[[(4S,5R)-4-[(1S)-1-hydroxy-2-phenylethyl]-3-[(3-methoxycarbonylphenyl)methyl]-2-oxo-5-(2-phenylethyl)imidazolidin-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.273 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.28028 248.9
[M+Na]+ 629.26222 249.5
[M-H]- 605.26572 259.3
[M+NH4]+ 624.30682 247.4
[M+K]+ 645.23616 244.0
[M+H-H2O]+ 589.27026 234.7
[M+HCOO]- 651.27120 260.6
[M+CH3COO]- 665.28685 259.5
[M+Na-2H]- 627.24767 240.0
[M]+ 606.27245 250.6
[M]- 606.27355 250.6
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.