PubChemLite - 108612-52-8 (C25H25N7O)

Structural Information

Molecular Formula

SMILES

CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)C#N)C5=NC=CC(=O)N5

InChI

InChI=1S/C25H25N7O/c1-30(24-27-13-10-23(33)29-24)20-11-14-31(15-12-20)25-28-21-4-2-3-5-22(21)32(25)17-19-8-6-18(16-26)7-9-19/h2-10,13,20H,11-12,14-15,17H2,1H3,(H,27,29,33)

InChIKey

YMNVBJIOEDEBBD-UHFFFAOYSA-N

Compound name

4-[[2-[4-[methyl-(6-oxo-1H-pyrimidin-2-yl)amino]piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile

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]+	440.21935	204.9
[M+Na]+	462.20129	212.8
[M-H]-	438.20479	207.4
[M+NH4]+	457.24589	207.0
[M+K]+	478.17523	201.6
[M+H-H2O]+	422.20933	183.7
[M+HCOO]-	484.21027	214.7
[M+CH3COO]-	498.22592	209.1
[M+Na-2H]-	460.18674	204.6
[M]+	439.21152	196.6
[M]-	439.21262	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.21935

204.9

[M+Na]+

462.20129

212.8

[M-H]-

438.20479

207.4

[M+NH4]+

457.24589

207.0

[M+K]+

478.17523

201.6

[M+H-H2O]+

422.20933

183.7

[M+HCOO]-

484.21027

214.7

[M+CH3COO]-

498.22592

209.1

[M+Na-2H]-

460.18674

204.6

[M]+

439.21152

196.6

[M]-

439.21262

196.6

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

108612-52-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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