PubChemLite - 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]+	483.32173	222.7
[M+Na]+	505.30367	221.9
[M-H]-	481.30717	227.0
[M+NH4]+	500.34827	226.1
[M+K]+	521.27761	218.6
[M+H-H2O]+	465.31171	210.2
[M+HCOO]-	527.31265	233.0
[M+CH3COO]-	541.32830	242.6
[M+Na-2H]-	503.28912	216.1
[M]+	482.31390	224.5
[M]-	482.31500	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.32173

222.7

[M+Na]+

505.30367

221.9

[M-H]-

481.30717

227.0

[M+NH4]+

500.34827

226.1

[M+K]+

521.27761

218.6

[M+H-H2O]+

465.31171

210.2

[M+HCOO]-

527.31265

233.0

[M+CH3COO]-

541.32830

242.6

[M+Na-2H]-

503.28912

216.1

[M]+

482.31390

224.5

[M]-

482.31500

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

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