CID 3045577

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

Structural Information

Molecular Formula
C27H35N5O2
SMILES
CCN(CC)C(=O)CN1CCN(CC1)CC2=NC3=CC=CC=C3N2CCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H35N5O2/c1-3-31(4-2)27(34)21-30-18-16-29(17-19-30)20-26-28-23-12-8-9-13-24(23)32(26)15-14-25(33)22-10-6-5-7-11-22/h5-13H,3-4,14-21H2,1-2H3
InChIKey
FVJIUVPFCMKSRD-UHFFFAOYSA-N
Compound name
N,N-diethyl-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

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.28636 215.7
[M+Na]+ 484.26830 218.3
[M-H]- 460.27180 220.8
[M+NH4]+ 479.31290 220.6
[M+K]+ 500.24224 212.4
[M+H-H2O]+ 444.27634 202.1
[M+HCOO]- 506.27728 229.2
[M+CH3COO]- 520.29293 240.4
[M+Na-2H]- 482.25375 213.2
[M]+ 461.27853 216.7
[M]- 461.27963 216.7
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.