CID 3025486

Fk 360

Structural Information

Molecular Formula
C23H23N5O3
SMILES
CC1=C(C(=NC(=N1)C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)N4CCN(CC4)C
InChI
InChI=1S/C23H23N5O3/c1-16-20(23(29)27-13-11-26(2)12-14-27)21(18-9-6-10-19(15-18)28(30)31)25-22(24-16)17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3
InChIKey
DKNNLKOLBQMHAY-UHFFFAOYSA-N
Compound name
[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

417.18008 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.18736 202.2
[M+Na]+ 440.16930 206.0
[M-H]- 416.17280 209.0
[M+NH4]+ 435.21390 204.7
[M+K]+ 456.14324 195.3
[M+H-H2O]+ 400.17734 192.3
[M+HCOO]- 462.17828 216.0
[M+CH3COO]- 476.19393 221.7
[M+Na-2H]- 438.15475 205.0
[M]+ 417.17953 196.6
[M]- 417.18063 196.6
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

patents stripe