PubChemLite - Chembl457660 (C26H26N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)C=CO5

InChI

InChI=1S/C26H26N4O3/c1-32-22-6-2-17(3-7-22)14-21-16-23(29-26(27)28-21)18-8-11-30(12-9-18)25(31)20-5-4-19-10-13-33-24(19)15-20/h2-7,10,13,15-16,18H,8-9,11-12,14H2,1H3,(H2,27,28,29)

InChIKey

JKTNGYUVTBQDLO-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1-benzofuran-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]+	443.20778	208.6
[M+Na]+	465.18972	214.8
[M-H]-	441.19322	218.4
[M+NH4]+	460.23432	213.6
[M+K]+	481.16366	209.0
[M+H-H2O]+	425.19776	195.7
[M+HCOO]-	487.19870	223.8
[M+CH3COO]-	501.21435	216.1
[M+Na-2H]-	463.17517	208.2
[M]+	442.19995	208.1
[M]-	442.20105	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.20778

208.6

[M+Na]+

465.18972

214.8

[M-H]-

441.19322

218.4

[M+NH4]+

460.23432

213.6

[M+K]+

481.16366

209.0

[M+H-H2O]+

425.19776

195.7

[M+HCOO]-

487.19870

223.8

[M+CH3COO]-

501.21435

216.1

[M+Na-2H]-

463.17517

208.2

[M]+

442.19995

208.1

[M]-

442.20105

208.1

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

Chembl457660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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