PubChemLite - Chembl456195 (C25H28N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H28N4O3/c1-30-21-5-2-17(3-6-21)12-20-14-22(28-25(26)27-20)19-8-10-29(11-9-19)15-18-4-7-23-24(13-18)32-16-31-23/h2-7,13-14,19H,8-12,15-16H2,1H3,(H2,26,27,28)

InChIKey

MQXZMCFKDGKCJL-UHFFFAOYSA-N

Compound name

4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

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]+	433.22344	207.2
[M+Na]+	455.20538	212.3
[M-H]-	431.20888	216.8
[M+NH4]+	450.24998	211.3
[M+K]+	471.17932	207.8
[M+H-H2O]+	415.21342	194.3
[M+HCOO]-	477.21436	219.8
[M+CH3COO]-	491.23001	214.2
[M+Na-2H]-	453.19083	206.4
[M]+	432.21561	205.6
[M]-	432.21671	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.22344

207.2

[M+Na]+

455.20538

212.3

[M-H]-

431.20888

216.8

[M+NH4]+

450.24998

211.3

[M+K]+

471.17932

207.8

[M+H-H2O]+

415.21342

194.3

[M+HCOO]-

477.21436

219.8

[M+CH3COO]-

491.23001

214.2

[M+Na-2H]-

453.19083

206.4

[M]+

432.21561

205.6

[M]-

432.21671

205.6

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

Chembl456195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe