CID 471225

Chembl37701

Structural Information

Molecular Formula
C27H28FN3O3
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(=O)N)CC4=CC=CC=C4)O
InChI
InChI=1S/C27H28FN3O3/c28-22-13-11-20(15-21(22)26(29)33)17-31-24(16-19-9-5-2-6-10-19)25(32)23(30-27(31)34)14-12-18-7-3-1-4-8-18/h1-11,13,15,23-25,32H,12,14,16-17H2,(H2,29,33)(H,30,34)/t23-,24-,25-/m1/s1
InChIKey
BYUFDGDDUGMMBF-UBFVSLLYSA-N
Compound name
5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

461.21146 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.21874 215.0
[M+Na]+ 484.20068 218.7
[M-H]- 460.20418 219.7
[M+NH4]+ 479.24528 217.7
[M+K]+ 500.17462 210.1
[M+H-H2O]+ 444.20872 201.6
[M+HCOO]- 506.20966 226.4
[M+CH3COO]- 520.22531 234.8
[M+Na-2H]- 482.18613 210.9
[M]+ 461.21091 208.2
[M]- 461.21201 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.