PubChemLite - Chembl27342 (C26H28N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

VFCFWEFUSXHDCS-UHFFFAOYSA-N

Compound name

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

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	213.5
[M+Na]+	483.20028	217.7
[M-H]-	459.20378	223.1
[M+NH4]+	478.24488	216.1
[M+K]+	499.17422	214.0
[M+H-H2O]+	443.20832	200.6
[M+HCOO]-	505.20926	225.1
[M+CH3COO]-	519.22491	219.8
[M+Na-2H]-	481.18573	211.4
[M]+	460.21051	212.2
[M]-	460.21161	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21834

213.5

[M+Na]+

483.20028

217.7

[M-H]-

459.20378

223.1

[M+NH4]+

478.24488

216.1

[M+K]+

499.17422

214.0

[M+H-H2O]+

443.20832

200.6

[M+HCOO]-

505.20926

225.1

[M+CH3COO]-

519.22491

219.8

[M+Na-2H]-

481.18573

211.4

[M]+

460.21051

212.2

[M]-

460.21161

212.2

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

Chembl27342

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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