CID 3045569

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

Structural Information

Molecular Formula
C27H35N5O2
SMILES
CCCCNC(=O)CN1CCN(CC1)CC2=NC3=CC=CC=C3N2CCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H35N5O2/c1-2-3-14-28-27(34)21-31-18-16-30(17-19-31)20-26-29-23-11-7-8-12-24(23)32(26)15-13-25(33)22-9-5-4-6-10-22/h4-12H,2-3,13-21H2,1H3,(H,28,34)
InChIKey
CLALIIVVDOVVGJ-UHFFFAOYSA-N
Compound name
N-butyl-2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.27908 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.28636 215.4
[M+Na]+ 484.26830 217.8
[M-H]- 460.27180 219.0
[M+NH4]+ 479.31290 219.6
[M+K]+ 500.24224 210.6
[M+H-H2O]+ 444.27634 201.8
[M+HCOO]- 506.27728 228.3
[M+CH3COO]- 520.29293 237.3
[M+Na-2H]- 482.25375 213.6
[M]+ 461.27853 215.2
[M]- 461.27963 215.2
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.