PubChemLite - 73986-43-3 (C26H30ClN5O2)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC4N(C5=C(C(=O)N4C)NC(=N5)Cl)C

InChI

InChI=1S/C26H30ClN5O2/c1-30-16-14-20(15-17-30)26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)34-25-31(2)22-21(23(33)32(25)3)28-24(27)29-22/h4-13,20,25H,14-17H2,1-3H3,(H,28,29)

InChIKey

DYEDMUXMCJBVAN-UHFFFAOYSA-N

Compound name

8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-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]+	480.21608	222.0
[M+Na]+	502.19802	227.4
[M-H]-	478.20152	226.5
[M+NH4]+	497.24262	224.7
[M+K]+	518.17196	218.5
[M+H-H2O]+	462.20606	208.0
[M+HCOO]-	524.20700	223.4
[M+CH3COO]-	538.22265	226.3
[M+Na-2H]-	500.18347	218.4
[M]+	479.20825	218.7
[M]-	479.20935	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.21608

222.0

[M+Na]+

502.19802

227.4

[M-H]-

478.20152

226.5

[M+NH4]+

497.24262

224.7

[M+K]+

518.17196

218.5

[M+H-H2O]+

462.20606

208.0

[M+HCOO]-

524.20700

223.4

[M+CH3COO]-

538.22265

226.3

[M+Na-2H]-

500.18347

218.4

[M]+

479.20825

218.7

[M]-

479.20935

218.7

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

73986-43-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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