CID 466978

Chembl284340

Structural Information

Molecular Formula
C35H36N4O4
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)N)CC4=CC(=CC=C4)C(=O)N)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H36N4O4/c36-33(41)28-15-7-13-26(19-28)22-38-30(18-17-24-9-3-1-4-10-24)32(40)31(21-25-11-5-2-6-12-25)39(35(38)43)23-27-14-8-16-29(20-27)34(37)42/h1-16,19-20,30-32,40H,17-18,21-23H2,(H2,36,41)(H2,37,42)/t30-,31-,32-/m1/s1
InChIKey
KYTKGYRYFOOIRX-XWHIBYANSA-N
Compound name
3-[[(4R,5R,6R)-4-benzyl-3-[(3-carbamoylphenyl)methyl]-5-hydroxy-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

576.2737 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.28098 243.6
[M+Na]+ 599.26292 244.4
[M-H]- 575.26642 252.6
[M+NH4]+ 594.30752 240.7
[M+K]+ 615.23686 236.8
[M+H-H2O]+ 559.27096 228.5
[M+HCOO]- 621.27190 255.2
[M+CH3COO]- 635.28755 262.3
[M+Na-2H]- 597.24837 237.5
[M]+ 576.27315 238.1
[M]- 576.27425 238.1
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.