PubChemLite - Chembl462297 (C24H24N4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=NC(=NC(=C2)CC3=CC=C(C=C3)O)N)C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C24H24N4O4/c25-24-26-18(11-15-1-4-19(29)5-2-15)13-20(27-24)16-7-9-28(10-8-16)23(30)17-3-6-21-22(12-17)32-14-31-21/h1-6,12-13,16,29H,7-11,14H2,(H2,25,26,27)

InChIKey

LFMMXCPHSGEZBE-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-hydroxyphenyl)methyl]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	204.5
[M+Na]+	455.16897	209.3
[M-H]-	431.17247	213.3
[M+NH4]+	450.21357	207.7
[M+K]+	471.14291	205.2
[M+H-H2O]+	415.17701	192.4
[M+HCOO]-	477.17795	215.4
[M+CH3COO]-	491.19360	211.2
[M+Na-2H]-	453.15442	203.2
[M]+	432.17920	201.1
[M]-	432.18030	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18703

204.5

[M+Na]+

455.16897

209.3

[M-H]-

431.17247

213.3

[M+NH4]+

450.21357

207.7

[M+K]+

471.14291

205.2

[M+H-H2O]+

415.17701

192.4

[M+HCOO]-

477.17795

215.4

[M+CH3COO]-

491.19360

211.2

[M+Na-2H]-

453.15442

203.2

[M]+

432.17920

201.1

[M]-

432.18030

201.1

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

Chembl462297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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