CID 16075413

2-imidazolidinone scaffold 19

Structural Information

Molecular Formula
C39H43N3O6S
SMILES
CS(=O)(=O)C1=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/C39H43N3O6S/c1-49(47,48)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
KEFPSVGFDUVLLS-PHPRYWTDSA-N
Compound name
(2R,4S)-2-benzyl-5-[(5S)-5-benzyl-3-[(4-methylsulfonylphenyl)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

681.28723 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.29451 257.3
[M+Na]+ 704.27645 256.0
[M-H]- 680.27995 267.5
[M+NH4]+ 699.32105 255.5
[M+K]+ 720.25039 251.0
[M+H-H2O]+ 664.28449 247.8
[M+HCOO]- 726.28543 261.8
[M+CH3COO]- 740.30108 270.1
[M+Na-2H]- 702.26190 249.9
[M]+ 681.28668 258.1
[M]- 681.28778 258.1
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.