Saterinone (C27H30N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C(=O)N1)C#N)C2=CC=C(C=C2)OCC(CN3CCN(CC3)C4=CC=CC=C4OC)O

InChI

InChI=1S/C27H30N4O4/c1-19-24(15-21(16-28)27(33)29-19)20-7-9-23(10-8-20)35-18-22(32)17-30-11-13-31(14-12-30)25-5-3-4-6-26(25)34-2/h3-10,15,22,32H,11-14,17-18H2,1-2H3,(H,29,33)

InChIKey

KLEKLDFUYOZELG-UHFFFAOYSA-N

Compound name

5-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

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]+	475.233976	215.1
[M+Na]+	497.215918	221.0
[M-H]-	473.219424	217.2
[M+NH4]+	492.260523	215.4
[M+K]+	513.189858	212.1
[M+H-H2O]+	457.223960	195.5
[M+HCOO]-	519.224901	222.5
[M+CH3COO]-	533.240551	240.7
[M+Na-2H]-	495.201366	211.7
[M]+	474.22615142	207.3
[M]-	474.22724858	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.233976

215.1

[M+Na]+

497.215918

221.0

[M-H]-

473.219424

217.2

[M+NH4]+

492.260523

215.4

[M+K]+

513.189858

212.1

[M+H-H2O]+

457.223960

195.5

[M+HCOO]-

519.224901

222.5

[M+CH3COO]-

533.240551

240.7

[M+Na-2H]-

495.201366

211.7

[M]+

474.22615142

207.3

[M]-

474.22724858

207.3

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

Saterinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe