PubChemLite - Chembl335450 (C36H31N5O4)

Structural Information

Molecular Formula

SMILES

COC1=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/C36H31N5O4/c1-44-29-18-16-27(17-19-29)31-33(41-35(43)32-34(39-36(41)38-31)40(22-37-32)23-45-21-20-42)28-14-12-26(13-15-28)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,22,30,42H,20-21,23H2,1H3,(H,38,39)

InChIKey

SYBHNALQRVJLQI-UHFFFAOYSA-N

Compound name

7-(4-benzhydrylphenyl)-3-(2-hydroxyethoxymethyl)-6-(4-methoxyphenyl)-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]+	598.24488	240.3
[M+Na]+	620.22682	247.3
[M-H]-	596.23032	250.5
[M+NH4]+	615.27142	238.9
[M+K]+	636.20076	238.0
[M+H-H2O]+	580.23486	225.8
[M+HCOO]-	642.23580	253.0
[M+CH3COO]-	656.25145	244.9
[M+Na-2H]-	618.21227	238.2
[M]+	597.23705	244.9
[M]-	597.23815	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.24488

240.3

[M+Na]+

620.22682

247.3

[M-H]-

596.23032

250.5

[M+NH4]+

615.27142

238.9

[M+K]+

636.20076

238.0

[M+H-H2O]+

580.23486

225.8

[M+HCOO]-

642.23580

253.0

[M+CH3COO]-

656.25145

244.9

[M+Na-2H]-

618.21227

238.2

[M]+

597.23705

244.9

[M]-

597.23815

244.9

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

Chembl335450

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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