Chembl3900797 (C25H24N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCCO)C2=CC=CC(=C2)COC3=CC=C(C=C3)CN4C(=O)NC(=O)O4

InChI

InChI=1S/C25H24N2O6/c1-17-13-22(31-12-11-28)9-10-23(17)20-4-2-3-19(14-20)16-32-21-7-5-18(6-8-21)15-27-24(29)26-25(30)33-27/h2-10,13-14,28H,11-12,15-16H2,1H3,(H,26,29,30)

InChIKey

COIIKSLASRAHQH-UHFFFAOYSA-N

Compound name

2-[[4-[[3-[4-(2-hydroxyethoxy)-2-methylphenyl]phenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

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]+	449.170696	206.5
[M+Na]+	471.152638	214.5
[M-H]-	447.156144	215.8
[M+NH4]+	466.197243	211.2
[M+K]+	487.126578	209.4
[M+H-H2O]+	431.160680	195.0
[M+HCOO]-	493.161621	224.8
[M+CH3COO]-	507.177271	226.3
[M+Na-2H]-	469.138086	206.1
[M]+	448.16287142	211.8
[M]-	448.16396858	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.170696

206.5

[M+Na]+

471.152638

214.5

[M-H]-

447.156144

215.8

[M+NH4]+

466.197243

211.2

[M+K]+

487.126578

209.4

[M+H-H2O]+

431.160680

195.0

[M+HCOO]-

493.161621

224.8

[M+CH3COO]-

507.177271

226.3

[M+Na-2H]-

469.138086

206.1

[M]+

448.16287142

211.8

[M]-

448.16396858

211.8

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

Chembl3900797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe