CID 471221

Bdbm1126

Structural Information

Molecular Formula
C27H26FN3O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2)CC3=CC(=C(C=C3)F)C#N)CC4=CC=CC=C4)O
InChI
InChI=1S/C27H26FN3O2/c28-23-13-11-21(15-22(23)17-29)18-31-25(16-20-9-5-2-6-10-20)26(32)24(30-27(31)33)14-12-19-7-3-1-4-8-19/h1-11,13,15,24-26,32H,12,14,16,18H2,(H,30,33)/t24-,25-,26-/m1/s1
InChIKey
DIKLLMZRODYYHG-TWJOJJKGSA-N
Compound name
5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

443.2009 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.20818 210.4
[M+Na]+ 466.19012 217.7
[M-H]- 442.19362 212.7
[M+NH4]+ 461.23472 213.6
[M+K]+ 482.16406 206.1
[M+H-H2O]+ 426.19816 191.0
[M+HCOO]- 488.19910 218.9
[M+CH3COO]- 502.21475 214.4
[M+Na-2H]- 464.17557 207.0
[M]+ 443.20035 199.6
[M]- 443.20145 199.6
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.