PubChemLite - N-(4-cyanophenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1h-purin-8-yl)phenoxy]-acetamide (C26H26N6O4)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C#N

InChI

InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)

InChIKey

AJBBEYXFRYFVNM-UHFFFAOYSA-N

Compound name

N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

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]+	487.20882	219.5
[M+Na]+	509.19076	229.1
[M-H]-	485.19426	221.3
[M+NH4]+	504.23536	221.6
[M+K]+	525.16470	220.0
[M+H-H2O]+	469.19880	200.2
[M+HCOO]-	531.19974	232.5
[M+CH3COO]-	545.21539	246.5
[M+Na-2H]-	507.17621	217.8
[M]+	486.20099	218.5
[M]-	486.20209	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.20882

219.5

[M+Na]+

509.19076

229.1

[M-H]-

485.19426

221.3

[M+NH4]+

504.23536

221.6

[M+K]+

525.16470

220.0

[M+H-H2O]+

469.19880

200.2

[M+HCOO]-

531.19974

232.5

[M+CH3COO]-

545.21539

246.5

[M+Na-2H]-

507.17621

217.8

[M]+

486.20099

218.5

[M]-

486.20209

218.5

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

N-(4-cyanophenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1h-purin-8-yl)phenoxy]-acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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