PubChemLite - Chembl455900 (C24H24N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C24H24N4O4/c1-30-18-5-2-15(3-6-18)19-13-20(27-24(25)26-19)16-8-10-28(11-9-16)23(29)17-4-7-21-22(12-17)32-14-31-21/h2-7,12-13,16H,8-11,14H2,1H3,(H2,25,26,27)

InChIKey

XDQVTBSIZQXSNX-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-(4-methoxyphenyl)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]+	433.18703	205.0
[M+Na]+	455.16897	210.2
[M-H]-	431.17247	215.0
[M+NH4]+	450.21357	208.8
[M+K]+	471.14291	206.8
[M+H-H2O]+	415.17701	192.5
[M+HCOO]-	477.17795	217.3
[M+CH3COO]-	491.19360	212.2
[M+Na-2H]-	453.15442	203.9
[M]+	432.17920	203.2
[M]-	432.18030	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18703

205.0

[M+Na]+

455.16897

210.2

[M-H]-

431.17247

215.0

[M+NH4]+

450.21357

208.8

[M+K]+

471.14291

206.8

[M+H-H2O]+

415.17701

192.5

[M+HCOO]-

477.17795

217.3

[M+CH3COO]-

491.19360

212.2

[M+Na-2H]-

453.15442

203.9

[M]+

432.17920

203.2

[M]-

432.18030

203.2

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

Chembl455900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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