PubChemLite - (3s,5z)-3-isobutyl-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methylene]piperazine-2,6-dione (C26H32N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]1C(=O)N(C(=O)/C(=C/C2=CC=C(C=C2)OC)/N1CC3=CC=C(C=C3)OC)OCOC

InChI

InChI=1S/C26H32N2O6/c1-18(2)14-23-25(29)28(34-17-31-3)26(30)24(15-19-6-10-21(32-4)11-7-19)27(23)16-20-8-12-22(33-5)13-9-20/h6-13,15,18,23H,14,16-17H2,1-5H3/b24-15-/t23-/m0/s1

InChIKey

JCXJWRPKWHNKRF-IBNIFWCESA-N

Compound name

(3Z,5S)-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione

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]+	469.23332	214.6
[M+Na]+	491.21526	219.9
[M-H]-	467.21876	221.0
[M+NH4]+	486.25986	219.8
[M+K]+	507.18920	216.1
[M+H-H2O]+	451.22330	202.6
[M+HCOO]-	513.22424	229.5
[M+CH3COO]-	527.23989	239.1
[M+Na-2H]-	489.20071	210.3
[M]+	468.22549	220.2
[M]-	468.22659	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.23332

214.6

[M+Na]+

491.21526

219.9

[M-H]-

467.21876

221.0

[M+NH4]+

486.25986

219.8

[M+K]+

507.18920

216.1

[M+H-H2O]+

451.22330

202.6

[M+HCOO]-

513.22424

229.5

[M+CH3COO]-

527.23989

239.1

[M+Na-2H]-

489.20071

210.3

[M]+

468.22549

220.2

[M]-

468.22659

220.2

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

(3s,5z)-3-isobutyl-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methylene]piperazine-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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