PubChemLite - Oberadilol (C25H30ClN5O3)

Structural Information

Molecular Formula

SMILES

CC1CC(=O)NN=C1C2=CC=C(C=C2)NCC(C)(C)NCC(COC3=C(C=CC(=C3)Cl)C#N)O

InChI

InChI=1S/C25H30ClN5O3/c1-16-10-23(33)30-31-24(16)17-5-8-20(9-6-17)28-15-25(2,3)29-13-21(32)14-34-22-11-19(26)7-4-18(22)12-27/h4-9,11,16,21,28-29,32H,10,13-15H2,1-3H3,(H,30,33)

InChIKey

SHAJOALCPZUGLR-UHFFFAOYSA-N

Compound name

4-chloro-2-[2-hydroxy-3-[[2-methyl-1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]propan-2-yl]amino]propoxy]benzonitrile

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]+	484.21098	219.7
[M+Na]+	506.19292	225.0
[M-H]-	482.19642	221.1
[M+NH4]+	501.23752	222.2
[M+K]+	522.16686	217.2
[M+H-H2O]+	466.20096	203.1
[M+HCOO]-	528.20190	225.8
[M+CH3COO]-	542.21755	245.9
[M+Na-2H]-	504.17837	218.1
[M]+	483.20315	213.9
[M]-	483.20425	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.21098

219.7

[M+Na]+

506.19292

225.0

[M-H]-

482.19642

221.1

[M+NH4]+

501.23752

222.2

[M+K]+

522.16686

217.2

[M+H-H2O]+

466.20096

203.1

[M+HCOO]-

528.20190

225.8

[M+CH3COO]-

542.21755

245.9

[M+Na-2H]-

504.17837

218.1

[M]+

483.20315

213.9

[M]-

483.20425

213.9

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

Oberadilol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe