CID 3045567

1-piperazineacetamide, 4-((1-(3-oxo-3-phenylpropyl)-1h-benzimidazol-2-yl)methyl)-n-propyl-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C26H33N5O2
SMILES
CCCC1CN(CCN1CC2=NC3=CC=CC=C3N2CCC(=O)C4=CC=CC=C4)CC(=O)N
InChI
InChI=1S/C26H33N5O2/c1-2-8-21-17-29(18-25(27)33)15-16-30(21)19-26-28-22-11-6-7-12-23(22)31(26)14-13-24(32)20-9-4-3-5-10-20/h3-7,9-12,21H,2,8,13-19H2,1H3,(H2,27,33)
InChIKey
DGOBDDDUPOUEHF-UHFFFAOYSA-N
Compound name
2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]-3-propylpiperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.26343 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.270706 212.5
[M+Na]+ 470.252648 216.3
[M-H]- 446.256154 216.3
[M+NH4]+ 465.297253 217.4
[M+K]+ 486.226588 209.0
[M+H-H2O]+ 430.260690 199.6
[M+HCOO]- 492.261631 225.2
[M+CH3COO]- 506.277281 235.9
[M+Na-2H]- 468.238096 209.5
[M]+ 447.26288142 211.6
[M]- 447.26397858 211.6
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.