PubChemLite - Ccx354 (C22H22ClN7O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)N2CCN(CC2)C(=O)CN3C4=C(C=CC=N4)C(=N3)C5=NC=CN5)Cl

InChI

InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)

InChIKey

ZIMLRKWQDLVPEK-UHFFFAOYSA-N

Compound name

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone

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]+	452.15962	205.2
[M+Na]+	474.14156	213.6
[M-H]-	450.14506	209.3
[M+NH4]+	469.18616	208.4
[M+K]+	490.11550	204.9
[M+H-H2O]+	434.14960	191.1
[M+HCOO]-	496.15054	211.2
[M+CH3COO]-	510.16619	211.3
[M+Na-2H]-	472.12701	202.1
[M]+	451.15179	206.1
[M]-	451.15289	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.15962

205.2

[M+Na]+

474.14156

213.6

[M-H]-

450.14506

209.3

[M+NH4]+

469.18616

208.4

[M+K]+

490.11550

204.9

[M+H-H2O]+

434.14960

191.1

[M+HCOO]-

496.15054

211.2

[M+CH3COO]-

510.16619

211.3

[M+Na-2H]-

472.12701

202.1

[M]+

451.15179

206.1

[M]-

451.15289

206.1

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

Ccx354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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