CID 471220

Chembl37639

Structural Information

Molecular Formula
C27H27N3O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2)CC3=CC(=CC=C3)C#N)CC4=CC=CC=C4)O
InChI
InChI=1S/C27H27N3O2/c28-18-22-12-7-13-23(16-22)19-30-25(17-21-10-5-2-6-11-21)26(31)24(29-27(30)32)15-14-20-8-3-1-4-9-20/h1-13,16,24-26,31H,14-15,17,19H2,(H,29,32)/t24-,25-,26-/m1/s1
InChIKey
KVIQOVBLAYGLMI-TWJOJJKGSA-N
Compound name
3-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

425.21033 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.21761 208.2
[M+Na]+ 448.19955 214.8
[M-H]- 424.20305 211.4
[M+NH4]+ 443.24415 211.8
[M+K]+ 464.17349 203.3
[M+H-H2O]+ 408.20759 189.5
[M+HCOO]- 470.20853 217.7
[M+CH3COO]- 484.22418 212.4
[M+Na-2H]- 446.18500 206.0
[M]+ 425.20978 197.8
[M]- 425.21088 197.8
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.