CID 468458

Chembl342773

Structural Information

Molecular Formula
C37H38N2O5
SMILES
COC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)OC)CCC4=CC=CC=C4)CCC5=CC=CC=C5
InChI
InChI=1S/C37H38N2O5/c1-43-35(40)31-17-9-15-29(23-31)25-38-33(21-19-27-11-5-3-6-12-27)34(22-20-28-13-7-4-8-14-28)39(37(38)42)26-30-16-10-18-32(24-30)36(41)44-2/h3-18,23-24,33-34H,19-22,25-26H2,1-2H3/t33-,34-/m1/s1
InChIKey
RKCPHKXDMOTGJZ-KKLWWLSJSA-N
Compound name
methyl 3-[[(4R,5R)-3-[(3-methoxycarbonylphenyl)methyl]-2-oxo-4,5-bis(2-phenylethyl)imidazolidin-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2781 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.28538 248.8
[M+Na]+ 613.26732 250.6
[M-H]- 589.27082 260.3
[M+NH4]+ 608.31192 248.8
[M+K]+ 629.24126 244.1
[M+H-H2O]+ 573.27536 234.0
[M+HCOO]- 635.27630 262.8
[M+CH3COO]- 649.29195 258.4
[M+Na-2H]- 611.25277 240.6
[M]+ 590.27755 251.3
[M]- 590.27865 251.3
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.