PubChemLite - 91045-33-9 (C36H35N5O)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)CN2C3=CC=CC=C3N=C2C(CC4=CC=CC=C4)N5C(=NC6=CC=CC=C6C5=O)C7=CC=CC=C7

InChI

InChI=1S/C36H35N5O/c1-26-20-22-39(23-21-26)25-40-32-19-11-10-18-31(32)38-35(40)33(24-27-12-4-2-5-13-27)41-34(28-14-6-3-7-15-28)37-30-17-9-8-16-29(30)36(41)42/h2-19,26,33H,20-25H2,1H3

InChIKey

RQUFQMLAALMVFQ-UHFFFAOYSA-N

Compound name

3-[1-[1-[(4-methylpiperidin-1-yl)methyl]benzimidazol-2-yl]-2-phenylethyl]-2-phenylquinazolin-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	554.29148	240.2
[M+Na]+	576.27342	244.9
[M-H]-	552.27692	249.2
[M+NH4]+	571.31802	239.2
[M+K]+	592.24736	233.4
[M+H-H2O]+	536.28146	222.3
[M+HCOO]-	598.28240	248.7
[M+CH3COO]-	612.29805	243.3
[M+Na-2H]-	574.25887	237.5
[M]+	553.28365	237.0
[M]-	553.28475	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.29148

240.2

[M+Na]+

576.27342

244.9

[M-H]-

552.27692

249.2

[M+NH4]+

571.31802

239.2

[M+K]+

592.24736

233.4

[M+H-H2O]+

536.28146

222.3

[M+HCOO]-

598.28240

248.7

[M+CH3COO]-

612.29805

243.3

[M+Na-2H]-

574.25887

237.5

[M]+

553.28365

237.0

[M]-

553.28475

237.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

91045-33-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe