PubChemLite - Chembl334437 (C35H29N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(N3C(=O)C4=C(N=C3N2)N(C=N4)COCCO)C5=CC=C(C=C5)C(C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C35H29N5O3/c41-20-21-43-23-39-22-36-31-33(39)38-35-37-30(27-14-8-3-9-15-27)32(40(35)34(31)42)28-18-16-26(17-19-28)29(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-19,22,29,41H,20-21,23H2,(H,37,38)

InChIKey

PQWDTWPGLLKVAD-UHFFFAOYSA-N

Compound name

7-(4-benzhydrylphenyl)-3-(2-hydroxyethoxymethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one

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]+	568.23433	232.9
[M+Na]+	590.21627	240.2
[M-H]-	566.21977	242.9
[M+NH4]+	585.26087	232.6
[M+K]+	606.19021	229.9
[M+H-H2O]+	550.22431	218.5
[M+HCOO]-	612.22525	246.0
[M+CH3COO]-	626.24090	237.9
[M+Na-2H]-	588.20172	231.9
[M]+	567.22650	235.7
[M]-	567.22760	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.23433

232.9

[M+Na]+

590.21627

240.2

[M-H]-

566.21977

242.9

[M+NH4]+

585.26087

232.6

[M+K]+

606.19021

229.9

[M+H-H2O]+

550.22431

218.5

[M+HCOO]-

612.22525

246.0

[M+CH3COO]-

626.24090

237.9

[M+Na-2H]-

588.20172

231.9

[M]+

567.22650

235.7

[M]-

567.22760

235.7

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

Chembl334437

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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