CID 135906653

1,2,4-triazin-5(2h)-one, 6-(3-pyridinylmethyl)-3-((3-((2-(1-pyrrolidinylmethyl)-1h-benzimidazol-5-yl)oxy)propyl)amino)-

Structural Information

Molecular Formula
C24H28N8O2
SMILES
C1CCN(C1)CC2=NC3=C(N2)C=C(C=C3)OCCCNC4=NN=C(C(=O)N4)CC5=CN=CC=C5
InChI
InChI=1S/C24H28N8O2/c33-23-21(13-17-5-3-8-25-15-17)30-31-24(29-23)26-9-4-12-34-18-6-7-19-20(14-18)28-22(27-19)16-32-10-1-2-11-32/h3,5-8,14-15H,1-2,4,9-13,16H2,(H,27,28)(H2,26,29,31,33)
InChIKey
ZSDCTDPUUSENNG-UHFFFAOYSA-N
Compound name
6-(pyridin-3-ylmethyl)-3-[3-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]propylamino]-4H-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.23352 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.24080 204.4
[M+Na]+ 483.22274 210.4
[M-H]- 459.22624 207.5
[M+NH4]+ 478.26734 205.5
[M+K]+ 499.19668 200.9
[M+H-H2O]+ 443.23078 190.7
[M+HCOO]- 505.23172 216.7
[M+CH3COO]- 519.24737 209.6
[M+Na-2H]- 481.20819 205.1
[M]+ 460.23297 203.4
[M]- 460.23407 203.4
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.