CID 6445894

51493-26-6

Structural Information

Molecular Formula
C31H34N4O
SMILES
CC1=CC=C(C=C1)C(=O)CCN2C3=CC=CC=C3N=C2CN4CCN(CC4)C/C=C/C5=CC=CC=C5
InChI
InChI=1S/C31H34N4O/c1-25-13-15-27(16-14-25)30(36)17-19-35-29-12-6-5-11-28(29)32-31(35)24-34-22-20-33(21-23-34)18-7-10-26-8-3-2-4-9-26/h2-16H,17-24H2,1H3/b10-7+
InChIKey
AFBZZOZUNBLTJS-JXMROGBWSA-N
Compound name
1-(4-methylphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.27325 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.28053 223.6
[M+Na]+ 501.26247 227.6
[M-H]- 477.26597 230.1
[M+NH4]+ 496.30707 227.0
[M+K]+ 517.23641 217.5
[M+H-H2O]+ 461.27051 208.4
[M+HCOO]- 523.27145 235.6
[M+CH3COO]- 537.28710 228.4
[M+Na-2H]- 499.24792 220.6
[M]+ 478.27270 221.7
[M]- 478.27380 221.7
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.