PubChemLite - Chembl456614 (C26H27N5O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)NC=C5

InChI

InChI=1S/C26H27N5O2/c1-33-22-5-2-17(3-6-22)14-21-16-24(30-26(27)29-21)18-9-12-31(13-10-18)25(32)20-4-7-23-19(15-20)8-11-28-23/h2-8,11,15-16,18,28H,9-10,12-14H2,1H3,(H2,27,29,30)

InChIKey

YYYHFBBYJQMTPJ-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1H-indol-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]+	442.22374	208.0
[M+Na]+	464.20568	213.6
[M-H]-	440.20918	214.5
[M+NH4]+	459.25028	212.3
[M+K]+	480.17962	205.0
[M+H-H2O]+	424.21372	194.8
[M+HCOO]-	486.21466	221.1
[M+CH3COO]-	500.23031	214.2
[M+Na-2H]-	462.19113	207.2
[M]+	441.21591	204.4
[M]-	441.21701	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.22374

208.0

[M+Na]+

464.20568

213.6

[M-H]-

440.20918

214.5

[M+NH4]+

459.25028

212.3

[M+K]+

480.17962

205.0

[M+H-H2O]+

424.21372

194.8

[M+HCOO]-

486.21466

221.1

[M+CH3COO]-

500.23031

214.2

[M+Na-2H]-

462.19113

207.2

[M]+

441.21591

204.4

[M]-

441.21701

204.4

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

Chembl456614

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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