21263-20-7 (C29H42N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)CCOC(CN1CCN(CC1)CC(C)C(=O)C2=C(C=C(C=C2)OC)OC)C3=CC=CC=C3

InChI

InChI=1S/C29H42N2O4/c1-22(2)13-18-35-28(24-9-7-6-8-10-24)21-31-16-14-30(15-17-31)20-23(3)29(32)26-12-11-25(33-4)19-27(26)34-5/h6-12,19,22-23,28H,13-18,20-21H2,1-5H3

InChIKey

DAYIALAQPRKPSE-UHFFFAOYSA-N

Compound name

1-(2,4-dimethoxyphenyl)-2-methyl-3-[4-[2-(3-methylbutoxy)-2-phenylethyl]piperazin-1-yl]propan-1-one

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]+	483.321726	222.7
[M+Na]+	505.303668	221.9
[M-H]-	481.307174	227.0
[M+NH4]+	500.348273	226.1
[M+K]+	521.277608	218.6
[M+H-H2O]+	465.311710	210.2
[M+HCOO]-	527.312651	233.0
[M+CH3COO]-	541.328301	242.6
[M+Na-2H]-	503.289116	216.1
[M]+	482.31390142	224.5
[M]-	482.31499858	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.321726

222.7

[M+Na]+

505.303668

221.9

[M-H]-

481.307174

227.0

[M+NH4]+

500.348273

226.1

[M+K]+

521.277608

218.6

[M+H-H2O]+

465.311710

210.2

[M+HCOO]-

527.312651

233.0

[M+CH3COO]-

541.328301

242.6

[M+Na-2H]-

503.289116

216.1

[M]+

482.31390142

224.5

[M]-

482.31499858

224.5

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

21263-20-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe