CID 16075414

2-imidazolidinone scaffold 21

Structural Information

Molecular Formula
C39H43N3O5
SMILES
COC1=CC=C(C=C1)CN2C[C@@H](N(C2=O)C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C39H43N3O5/c1-47-34-18-16-29(17-19-34)24-41-25-32(21-28-12-6-3-7-13-28)42(39(41)46)26-33(43)22-31(20-27-10-4-2-5-11-27)38(45)40-37-35-15-9-8-14-30(35)23-36(37)44/h2-19,31-33,36-37,43-44H,20-26H2,1H3,(H,40,45)/t31-,32+,33+,36-,37+/m1/s1
InChIKey
VRSCWHRYULSOAD-PHPRYWTDSA-N
Compound name
(2R,4S)-2-benzyl-5-[(5S)-5-benzyl-3-[(4-methoxyphenyl)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

633.32025 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.32753 249.9
[M+Na]+ 656.30947 247.8
[M-H]- 632.31297 259.9
[M+NH4]+ 651.35407 249.1
[M+K]+ 672.28341 241.9
[M+H-H2O]+ 616.31751 237.6
[M+HCOO]- 678.31845 259.4
[M+CH3COO]- 692.33410 251.9
[M+Na-2H]- 654.29492 240.1
[M]+ 633.31970 248.0
[M]- 633.32080 248.0
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.