PubChemLite - Chembl365531 (C29H26ClN3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)COC2=CC=C(C=C2)C3=CC=C(C=C3)Cl)CN4CCN(C4=O)C5=CC=NC=C5

InChI

InChI=1S/C29H26ClN3O2/c1-21-16-22(19-32-14-15-33(29(32)34)27-10-12-31-13-11-27)18-23(17-21)20-35-28-8-4-25(5-9-28)24-2-6-26(30)7-3-24/h2-13,16-18H,14-15,19-20H2,1H3

InChIKey

BTUHTVPDLIENLJ-UHFFFAOYSA-N

Compound name

1-[[3-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylphenyl]methyl]-3-pyridin-4-ylimidazolidin-2-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]+	484.17864	221.4
[M+Na]+	506.16058	228.7
[M-H]-	482.16408	232.3
[M+NH4]+	501.20518	226.1
[M+K]+	522.13452	219.1
[M+H-H2O]+	466.16862	206.7
[M+HCOO]-	528.16956	233.3
[M+CH3COO]-	542.18521	228.3
[M+Na-2H]-	504.14603	217.9
[M]+	483.17081	223.1
[M]-	483.17191	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.17864

221.4

[M+Na]+

506.16058

228.7

[M-H]-

482.16408

232.3

[M+NH4]+

501.20518

226.1

[M+K]+

522.13452

219.1

[M+H-H2O]+

466.16862

206.7

[M+HCOO]-

528.16956

233.3

[M+CH3COO]-

542.18521

228.3

[M+Na-2H]-

504.14603

217.9

[M]+

483.17081

223.1

[M]-

483.17191

223.1

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

Chembl365531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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