CID 16075411

2-imidazolidinone scaffold 15

Structural Information

Molecular Formula
C37H40N4O4
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=NC=C5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C37H40N4O4/c42-32(25-41-31(20-27-11-5-2-6-12-27)24-40(37(41)45)23-28-15-17-38-18-16-28)21-30(19-26-9-3-1-4-10-26)36(44)39-35-33-14-8-7-13-29(33)22-34(35)43/h1-18,30-32,34-35,42-43H,19-25H2,(H,39,44)/t30-,31+,32+,34-,35+/m1/s1
InChIKey
DXWPIROKDWNAHC-HYKYCYJKSA-N
Compound name
(2R,4S)-2-benzyl-5-[(5S)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)imidazolidin-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

604.30493 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.31221 241.1
[M+Na]+ 627.29415 239.4
[M-H]- 603.29765 250.0
[M+NH4]+ 622.33875 240.1
[M+K]+ 643.26809 232.5
[M+H-H2O]+ 587.30219 228.2
[M+HCOO]- 649.30313 250.0
[M+CH3COO]- 663.31878 243.2
[M+Na-2H]- 625.27960 232.8
[M]+ 604.30438 237.4
[M]- 604.30548 237.4
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.