CID 6326391

(4r,5r,6r)-tetrahydro-1,3-bis[(3-(n-hydroxycarboximidamide)-phenyl)methyl]-5-hydroxy-4-(2-(3,4-difluorophenyl)ethyl]-6-(3,4-difluorophenylmethyl)-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C35H34F4N6O4
SMILES
C1=CC(=CC(=C1)/C(=N\O)/N)CN2[C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)/C(=N\O)/N)CC4=CC(=C(C=C4)F)F)O)CCC5=CC(=C(C=C5)F)F
InChI
InChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)/t30-,31-,32-/m1/s1
InChIKey
JOOIRGLUJVFIDO-XWHIBYANSA-N
Compound name
3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.25775 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.26503 266.6
[M+Na]+ 701.24697 269.7
[M-H]- 677.25047 271.8
[M+NH4]+ 696.29157 260.2
[M+K]+ 717.22091 261.5
[M+H-H2O]+ 661.25501 248.4
[M+HCOO]- 723.25595 275.9
[M+CH3COO]- 737.27160 287.3
[M+Na-2H]- 699.23242 257.1
[M]+ 678.25720 258.4
[M]- 678.25830 258.4
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.