PubChemLite - (3s,5z)-3-benzyl-5-[(4-fluorophenyl)methylene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (C28H27FN2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H27FN2O5/c1-34-19-36-31-27(32)25(16-20-6-4-3-5-7-20)30(18-22-10-14-24(35-2)15-11-22)26(28(31)33)17-21-8-12-23(29)13-9-21/h3-15,17,25H,16,18-19H2,1-2H3/b26-17-/t25-/m0/s1

InChIKey

QFTPLYHAALVCDM-BPTDDQHESA-N

Compound name

(3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]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]+	491.19768	222.1
[M+Na]+	513.17962	228.0
[M-H]-	489.18312	229.9
[M+NH4]+	508.22422	225.5
[M+K]+	529.15356	221.4
[M+H-H2O]+	473.18766	207.0
[M+HCOO]-	535.18860	236.8
[M+CH3COO]-	549.20425	240.6
[M+Na-2H]-	511.16507	218.7
[M]+	490.18985	223.2
[M]-	490.19095	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.19768

222.1

[M+Na]+

513.17962

228.0

[M-H]-

489.18312

229.9

[M+NH4]+

508.22422

225.5

[M+K]+

529.15356

221.4

[M+H-H2O]+

473.18766

207.0

[M+HCOO]-

535.18860

236.8

[M+CH3COO]-

549.20425

240.6

[M+Na-2H]-

511.16507

218.7

[M]+

490.18985

223.2

[M]-

490.19095

223.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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