PubChemLite - Chembl535172 (C29H39N3O4)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=CC=C4)CC(C)(C)O

InChI

InChI=1S/C29H39N3O4/c1-4-5-17-32-26(33)25(20-28(2,3)35)30-27(34)29(32)15-18-31(19-16-29)21-22-11-13-24(14-12-22)36-23-9-7-6-8-10-23/h6-14,25,35H,4-5,15-21H2,1-3H3,(H,30,34)

InChIKey

IRXUDUAPLGUWQS-UHFFFAOYSA-N

Compound name

1-butyl-3-(2-hydroxy-2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-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]+	494.30135	227.1
[M+Na]+	516.28329	228.8
[M-H]-	492.28679	229.9
[M+NH4]+	511.32789	229.9
[M+K]+	532.25723	222.0
[M+H-H2O]+	476.29133	214.1
[M+HCOO]-	538.29227	232.2
[M+CH3COO]-	552.30792	237.2
[M+Na-2H]-	514.26874	224.8
[M]+	493.29352	221.8
[M]-	493.29462	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.30135

227.1

[M+Na]+

516.28329

228.8

[M-H]-

492.28679

229.9

[M+NH4]+

511.32789

229.9

[M+K]+

532.25723

222.0

[M+H-H2O]+

476.29133

214.1

[M+HCOO]-

538.29227

232.2

[M+CH3COO]-

552.30792

237.2

[M+Na-2H]-

514.26874

224.8

[M]+

493.29352

221.8

[M]-

493.29462

221.8

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

Chembl535172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe