CID 15461993

144690-96-0

Structural Information

Molecular Formula
C26H29N3O3
SMILES
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)C(=O)OCC)C(C)(C)O
InChI
InChI=1S/C26H29N3O3/c1-5-9-22-28-24(26(3,4)31)23(25(30)32-6-2)29(22)17-18-12-14-19(15-13-18)21-11-8-7-10-20(21)16-27/h7-8,10-15,31H,5-6,9,17H2,1-4H3
InChIKey
PZPSZIYVSFBMGX-UHFFFAOYSA-N
Compound name
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

431.2209 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.228176 210.7
[M+Na]+ 454.210118 218.8
[M-H]- 430.213624 214.3
[M+NH4]+ 449.254723 217.4
[M+K]+ 470.184058 211.6
[M+H-H2O]+ 414.218160 193.8
[M+HCOO]- 476.219101 223.3
[M+CH3COO]- 490.234751 236.4
[M+Na-2H]- 452.195566 207.4
[M]+ 431.22035142 209.0
[M]- 431.22144858 209.0
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

patents stripe