PubChemLite - Chembl514878 (C25H26N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=NC(=NC(=C2)CCC3=CC=CC=C3)N)C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H26N4O3/c26-25-27-20(8-6-17-4-2-1-3-5-17)15-21(28-25)18-10-12-29(13-11-18)24(30)19-7-9-22-23(14-19)32-16-31-22/h1-5,7,9,14-15,18H,6,8,10-13,16H2,(H2,26,27,28)

InChIKey

HBLBHWCBCDNYRW-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-(2-phenylethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

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]+	431.20778	205.5
[M+Na]+	453.18972	209.6
[M-H]-	429.19322	214.8
[M+NH4]+	448.23432	209.2
[M+K]+	469.16366	205.1
[M+H-H2O]+	413.19776	192.7
[M+HCOO]-	475.19870	217.3
[M+CH3COO]-	489.21435	212.1
[M+Na-2H]-	451.17517	204.4
[M]+	430.19995	202.1
[M]-	430.20105	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.20778

205.5

[M+Na]+

453.18972

209.6

[M-H]-

429.19322

214.8

[M+NH4]+

448.23432

209.2

[M+K]+

469.16366

205.1

[M+H-H2O]+

413.19776

192.7

[M+HCOO]-

475.19870

217.3

[M+CH3COO]-

489.21435

212.1

[M+Na-2H]-

451.17517

204.4

[M]+

430.19995

202.1

[M]-

430.20105

202.1

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

Chembl514878

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe