CID 13672126

104417-05-2

Structural Information

Molecular Formula
C28H39N5O
SMILES
CCCCCCC1=CC(=O)N(N1C2=CC=CC=C2)CCCN3CCN(CC3)C4=NC=CC(=C4)C
InChI
InChI=1S/C28H39N5O/c1-3-4-5-7-13-26-23-28(34)32(33(26)25-11-8-6-9-12-25)17-10-16-30-18-20-31(21-19-30)27-22-24(2)14-15-29-27/h6,8-9,11-12,14-15,22-23H,3-5,7,10,13,16-21H2,1-2H3
InChIKey
ABCMXITUFHRFSW-UHFFFAOYSA-N
Compound name
5-hexyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.31546 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.32274 220.7
[M+Na]+ 484.30468 224.9
[M-H]- 460.30818 225.2
[M+NH4]+ 479.34928 223.3
[M+K]+ 500.27862 215.8
[M+H-H2O]+ 444.31272 205.5
[M+HCOO]- 506.31366 232.3
[M+CH3COO]- 520.32931 225.6
[M+Na-2H]- 482.29013 215.9
[M]+ 461.31491 220.3
[M]- 461.31601 220.3
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.