CID 11296531

2-imidazolidinone scaffold 20

Structural Information

Molecular Formula
C38H40FN3O4
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CN4[C@H](CN(C4=O)CC5=CC(=CC=C5)F)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C38H40FN3O4/c39-31-16-9-14-28(19-31)23-41-24-32(20-27-12-5-2-6-13-27)42(38(41)46)25-33(43)21-30(18-26-10-3-1-4-11-26)37(45)40-36-34-17-8-7-15-29(34)22-35(36)44/h1-17,19,30,32-33,35-36,43-44H,18,20-25H2,(H,40,45)/t30-,32+,33+,35-,36+/m1/s1
InChIKey
CQMFHNKMNWULGX-ZGDJHFLISA-N
Compound name
(2R,4S)-2-benzyl-5-[(5S)-5-benzyl-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

621.3003 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.30758 247.3
[M+Na]+ 644.28952 246.3
[M-H]- 620.29302 256.3
[M+NH4]+ 639.33412 247.2
[M+K]+ 660.26346 239.0
[M+H-H2O]+ 604.29756 234.4
[M+HCOO]- 666.29850 256.1
[M+CH3COO]- 680.31415 249.4
[M+Na-2H]- 642.27497 237.0
[M]+ 621.29975 243.1
[M]- 621.30085 243.1
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.