CID 471309

Chembl39592

Structural Information

Molecular Formula
C33H34F2N4O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=C(C=C3)N)F)CC4=CC(=C(C=C4)N)F)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H34F2N4O2/c34-26-17-24(11-14-28(26)36)20-38-30(16-13-22-7-3-1-4-8-22)32(40)31(19-23-9-5-2-6-10-23)39(33(38)41)21-25-12-15-29(37)27(35)18-25/h1-12,14-15,17-18,30-32,40H,13,16,19-21,36-37H2/t30-,31-,32-/m1/s1
InChIKey
FZEXAWHANIIKFQ-XWHIBYANSA-N
Compound name
(4R,5R,6R)-1,3-bis[(4-amino-3-fluorophenyl)methyl]-4-benzyl-5-hydroxy-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

556.26495 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.27223 243.7
[M+Na]+ 579.25417 248.3
[M-H]- 555.25767 250.9
[M+NH4]+ 574.29877 242.8
[M+K]+ 595.22811 237.8
[M+H-H2O]+ 539.26221 226.9
[M+HCOO]- 601.26315 255.1
[M+CH3COO]- 615.27880 246.8
[M+Na-2H]- 577.23962 237.0
[M]+ 556.26440 236.5
[M]- 556.26550 236.5
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.