PubChemLite - 91045-34-0 (C35H33N5O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CN2C3=CC=CC=C3N=C2C(CC4=CC=CC=C4)N5C(=NC6=CC=CC=C6C5=O)C7=CC=CC=C7

InChI

InChI=1S/C35H33N5O/c41-35-28-18-8-9-19-29(28)36-33(27-16-6-2-7-17-27)40(35)32(24-26-14-4-1-5-15-26)34-37-30-20-10-11-21-31(30)39(34)25-38-22-12-3-13-23-38/h1-2,4-11,14-21,32H,3,12-13,22-25H2

InChIKey

RSJYFZQFFGPSAN-UHFFFAOYSA-N

Compound name

2-phenyl-3-[2-phenyl-1-[1-(piperidin-1-ylmethyl)benzimidazol-2-yl]ethyl]quinazolin-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]+	540.27578	234.2
[M+Na]+	562.25772	238.6
[M-H]-	538.26122	243.0
[M+NH4]+	557.30232	233.5
[M+K]+	578.23166	227.2
[M+H-H2O]+	522.26576	216.3
[M+HCOO]-	584.26670	243.1
[M+CH3COO]-	598.28235	237.5
[M+Na-2H]-	560.24317	232.9
[M]+	539.26795	230.3
[M]-	539.26905	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.27578

234.2

[M+Na]+

562.25772

238.6

[M-H]-

538.26122

243.0

[M+NH4]+

557.30232

233.5

[M+K]+

578.23166

227.2

[M+H-H2O]+

522.26576

216.3

[M+HCOO]-

584.26670

243.1

[M+CH3COO]-

598.28235

237.5

[M+Na-2H]-

560.24317

232.9

[M]+

539.26795

230.3

[M]-

539.26905

230.3

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

91045-34-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe