CID 16076874

(4s)-3-[(2s,4r)-5-((3as,8ar)-2,2-dimethylindano[1,2-d]1,3-oxazolidin-3-yl)-2-hydroxy-5-oxo-4-benzylpentyl]-1-[(4-methoxyphenyl)methyl]-4-benzylimidazolidin-2-one

Structural Information

Molecular Formula
C42H47N3O5
SMILES
CC1(N([C@@H]2[C@H](O1)CC3=CC=CC=C23)C(=O)[C@H](CC4=CC=CC=C4)C[C@@H](CN5[C@H](CN(C5=O)CC6=CC=C(C=C6)OC)CC7=CC=CC=C7)O)C
InChI
InChI=1S/C42H47N3O5/c1-42(2)45(39-37-17-11-10-16-32(37)25-38(39)50-42)40(47)33(22-29-12-6-4-7-13-29)24-35(46)28-44-34(23-30-14-8-5-9-15-30)27-43(41(44)48)26-31-18-20-36(49-3)21-19-31/h4-21,33-35,38-39,46H,22-28H2,1-3H3/t33-,34+,35+,38-,39+/m1/s1
InChIKey
XILQYUXBKRMSRF-OKBRMGJDSA-N
Compound name
(4S)-3-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-benzyl-1-[(4-methoxyphenyl)methyl]imidazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.35156 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.35884 260.8
[M+Na]+ 696.34078 260.9
[M-H]- 672.34428 273.0
[M+NH4]+ 691.38538 261.7
[M+K]+ 712.31472 256.2
[M+H-H2O]+ 656.34882 249.4
[M+HCOO]- 718.34976 266.7
[M+CH3COO]- 732.36541 263.1
[M+Na-2H]- 694.32623 247.2
[M]+ 673.35101 262.1
[M]- 673.35211 262.1
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.