PubChemLite - (3s,5z)-3-benzyl-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methylene]piperazine-2,6-dione (C29H30N2O6)

Structural Information

Molecular Formula

SMILES

COCON1C(=O)[C@@H](N(/C(=C\C2=CC=C(C=C2)OC)/C1=O)CC3=CC=C(C=C3)OC)CC4=CC=CC=C4

InChI

InChI=1S/C29H30N2O6/c1-34-20-37-31-28(32)26(17-21-7-5-4-6-8-21)30(19-23-11-15-25(36-3)16-12-23)27(29(31)33)18-22-9-13-24(35-2)14-10-22/h4-16,18,26H,17,19-20H2,1-3H3/b27-18-/t26-/m0/s1

InChIKey

DCCKYGCMZOGFLW-QUCUAOCBSA-N

Compound name

(3S,5Z)-3-benzyl-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methylidene]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]+	503.21768	224.9
[M+Na]+	525.19962	229.9
[M-H]-	501.20312	233.9
[M+NH4]+	520.24422	227.7
[M+K]+	541.17356	224.6
[M+H-H2O]+	485.20766	210.5
[M+HCOO]-	547.20860	240.5
[M+CH3COO]-	561.22425	243.1
[M+Na-2H]-	523.18507	221.9
[M]+	502.20985	228.7
[M]-	502.21095	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.21768

224.9

[M+Na]+

525.19962

229.9

[M-H]-

501.20312

233.9

[M+NH4]+

520.24422

227.7

[M+K]+

541.17356

224.6

[M+H-H2O]+

485.20766

210.5

[M+HCOO]-

547.20860

240.5

[M+CH3COO]-

561.22425

243.1

[M+Na-2H]-

523.18507

221.9

[M]+

502.20985

228.7

[M]-

502.21095

228.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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