PubChemLite - 91045-25-9 (C34H30IN5O)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)CN2C3=CC=CC=C3N=C2C4=CC=CC=C4N5C(=NC6=C(C5=O)C=C(C=C6)I)C7=CC=CC=C7

InChI

InChI=1S/C34H30IN5O/c1-38-19-17-23(18-20-38)22-39-31-14-8-6-12-29(31)37-33(39)26-11-5-7-13-30(26)40-32(24-9-3-2-4-10-24)36-28-16-15-25(35)21-27(28)34(40)41/h2-16,21,23H,17-20,22H2,1H3

InChIKey

KGEHTKNSSKCVES-UHFFFAOYSA-N

Compound name

6-iodo-3-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenyl]-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]+	652.15682	228.8
[M+Na]+	674.13876	229.6
[M-H]-	650.14226	230.8
[M+NH4]+	669.18336	225.1
[M+K]+	690.11270	223.8
[M+H-H2O]+	634.14680	208.5
[M+HCOO]-	696.14774	234.7
[M+CH3COO]-	710.16339	229.7
[M+Na-2H]-	672.12421	217.8
[M]+	651.14899	224.0
[M]-	651.15009	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.15682

228.8

[M+Na]+

674.13876

229.6

[M-H]-

650.14226

230.8

[M+NH4]+

669.18336

225.1

[M+K]+

690.11270

223.8

[M+H-H2O]+

634.14680

208.5

[M+HCOO]-

696.14774

234.7

[M+CH3COO]-

710.16339

229.7

[M+Na-2H]-

672.12421

217.8

[M]+

651.14899

224.0

[M]-

651.15009

224.0

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

91045-25-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe