Simetride (C28H38N2O6)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3)CCC)OC)OC

InChI

InChI=1S/C28H38N2O6/c1-5-7-21-9-11-23(25(17-21)33-3)35-19-27(31)29-13-15-30(16-14-29)28(32)20-36-24-12-10-22(8-6-2)18-26(24)34-4/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3

InChIKey

IMOLVSPMDGCLMB-UHFFFAOYSA-N

Compound name

2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone

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]+	499.280256	224.2
[M+Na]+	521.262198	226.2
[M-H]-	497.265704	229.3
[M+NH4]+	516.306803	227.5
[M+K]+	537.236138	223.0
[M+H-H2O]+	481.270240	211.4
[M+HCOO]-	543.271181	237.2
[M+CH3COO]-	557.286831	242.9
[M+Na-2H]-	519.247646	219.1
[M]+	498.27243142	229.5
[M]-	498.27352858	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.280256

224.2

[M+Na]+

521.262198

226.2

[M-H]-

497.265704

229.3

[M+NH4]+

516.306803

227.5

[M+K]+

537.236138

223.0

[M+H-H2O]+

481.270240

211.4

[M+HCOO]-

543.271181

237.2

[M+CH3COO]-

557.286831

242.9

[M+Na-2H]-

519.247646

219.1

[M]+

498.27243142

229.5

[M]-

498.27352858

229.5

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

Simetride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe