PubChemLite - 90749-52-3 (C30H37N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCN3CCC(CC3)OC(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C30H37N5O3/c1-21(2)20-35-28-26(29(36)33(3)30(35)37)31-25(32-28)16-19-34-17-14-24(15-18-34)38-27(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24,27H,14-20H2,1-3H3,(H,31,32)

InChIKey

DAMVMEBOGNYTAS-UHFFFAOYSA-N

Compound name

8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

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]+	516.29688	229.1
[M+Na]+	538.27882	233.9
[M-H]-	514.28232	234.4
[M+NH4]+	533.32342	229.3
[M+K]+	554.25276	225.3
[M+H-H2O]+	498.28686	214.7
[M+HCOO]-	560.28780	238.0
[M+CH3COO]-	574.30345	233.3
[M+Na-2H]-	536.26427	224.5
[M]+	515.28905	228.9
[M]-	515.29015	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.29688

229.1

[M+Na]+

538.27882

233.9

[M-H]-

514.28232

234.4

[M+NH4]+

533.32342

229.3

[M+K]+

554.25276

225.3

[M+H-H2O]+

498.28686

214.7

[M+HCOO]-

560.28780

238.0

[M+CH3COO]-

574.30345

233.3

[M+Na-2H]-

536.26427

224.5

[M]+

515.28905

228.9

[M]-

515.29015

228.9

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

90749-52-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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