CID 9574930

167824-24-0

Structural Information

Molecular Formula
C35H36F2N6O4
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)O)CCC5=CC=C(C=C5)F
InChI
InChI=1S/C35H36F2N6O4/c36-28-12-7-22(8-13-28)11-16-30-32(44)31(19-23-9-14-29(37)15-10-23)43(21-25-4-2-6-27(18-25)34(39)41-47)35(45)42(30)20-24-3-1-5-26(17-24)33(38)40-46/h1-10,12-15,17-18,30-32,44,46-47H,11,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32+/m1/s1
InChIKey
GNPYXBMOZFIQNG-IWWXRALLSA-N
Compound name
3-[[(4R,5S,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)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

642.2766 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.28388 256.1
[M+Na]+ 665.26582 257.3
[M-H]- 641.26932 263.2
[M+NH4]+ 660.31042 250.7
[M+K]+ 681.23976 249.8
[M+H-H2O]+ 625.27386 239.4
[M+HCOO]- 687.27480 267.7
[M+CH3COO]- 701.29045 279.7
[M+Na-2H]- 663.25127 249.6
[M]+ 642.27605 248.9
[M]- 642.27715 248.9
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.