CID 11676174

Chembl199824

Structural Information

Molecular Formula
C23H29N5O3
SMILES
CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=CC=CC4=C3C=C(C=C4)O[11CH3]
InChI
InChI=1S/C23H29N5O3/c1-25-22(29)17-24-28(23(25)30)11-4-3-10-26-12-14-27(15-13-26)21-7-5-6-18-8-9-19(31-2)16-20(18)21/h5-9,16-17H,3-4,10-15H2,1-2H3/i2-1
InChIKey
GKTQBPYMIGXPKG-JVVVGQRLSA-N
Compound name
2-[4-[4-(7-(111C)methoxynaphthalen-1-yl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

422.23846 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24574 206.5
[M+Na]+ 445.22768 222.2
[M+NH4]+ 440.27228 211.2
[M+K]+ 461.20162 213.8
[M-H]- 421.23118 209.9
[M+Na-2H]- 443.21313 213.0
[M]+ 422.23791 209.6
[M]- 422.23901 209.6
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