PubChemLite - Chembl517902 (C26H28N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C26H28N4O4/c1-32-21-5-2-17(3-6-21)14-20-16-22(29-26(27)28-20)18-8-10-30(11-9-18)25(31)19-4-7-23-24(15-19)34-13-12-33-23/h2-7,15-16,18H,8-14H2,1H3,(H2,27,28,29)

InChIKey

VCNVOIBRDXJLRB-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-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]+	461.21834	215.9
[M+Na]+	483.20028	219.3
[M-H]-	459.20378	224.5
[M+NH4]+	478.24488	216.3
[M+K]+	499.17422	215.5
[M+H-H2O]+	443.20832	201.1
[M+HCOO]-	505.20926	224.9
[M+CH3COO]-	519.22491	221.1
[M+Na-2H]-	481.18573	215.8
[M]+	460.21051	212.1
[M]-	460.21161	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21834

215.9

[M+Na]+

483.20028

219.3

[M-H]-

459.20378

224.5

[M+NH4]+

478.24488

216.3

[M+K]+

499.17422

215.5

[M+H-H2O]+

443.20832

201.1

[M+HCOO]-

505.20926

224.9

[M+CH3COO]-

519.22491

221.1

[M+Na-2H]-

481.18573

215.8

[M]+

460.21051

212.1

[M]-

460.21161

212.1

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

Chembl517902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe