PubChemLite - Chembl557150 (C28H37N3O3)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=CC=C4)CC(C)C

InChI

InChI=1S/C28H37N3O3/c1-4-16-31-26(32)25(19-21(2)3)29-27(33)28(31)14-17-30(18-15-28)20-22-10-12-24(13-11-22)34-23-8-6-5-7-9-23/h5-13,21,25H,4,14-20H2,1-3H3,(H,29,33)

InChIKey

KUHZERKUYOBQDZ-UHFFFAOYSA-N

Compound name

3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-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]+	464.29076	219.5
[M+Na]+	486.27270	221.8
[M-H]-	462.27620	223.6
[M+NH4]+	481.31730	224.2
[M+K]+	502.24664	214.9
[M+H-H2O]+	446.28074	205.9
[M+HCOO]-	508.28168	227.0
[M+CH3COO]-	522.29733	234.6
[M+Na-2H]-	484.25815	215.5
[M]+	463.28293	214.0
[M]-	463.28403	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.29076

219.5

[M+Na]+

486.27270

221.8

[M-H]-

462.27620

223.6

[M+NH4]+

481.31730

224.2

[M+K]+

502.24664

214.9

[M+H-H2O]+

446.28074

205.9

[M+HCOO]-

508.28168

227.0

[M+CH3COO]-

522.29733

234.6

[M+Na-2H]-

484.25815

215.5

[M]+

463.28293

214.0

[M]-

463.28403

214.0

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

Chembl557150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe