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]+ 448.27071 212.5
[M+Na]+ 470.25265 216.3
[M-H]- 446.25615 216.3
[M+NH4]+ 465.29725 217.4
[M+K]+ 486.22659 209.0
[M+H-H2O]+ 430.26069 199.6
[M+HCOO]- 492.26163 225.2
[M+CH3COO]- 506.27728 235.9
[M+Na-2H]- 468.23810 209.5
[M]+ 447.26288 211.6
[M]- 447.26398 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.