3-benzylidene-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione (C25H30N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30N2O5/c1-18(2)14-22-24(28)27(32-17-30-3)25(29)23(15-19-8-6-5-7-9-19)26(22)16-20-10-12-21(31-4)13-11-20/h5-13,15,18,22H,14,16-17H2,1-4H3/b23-15-/t22-/m0/s1

InChIKey

QXJIBNISSSABJS-PZLPMSIKSA-N

Compound name

(3Z,5S)-3-benzylidene-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-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]+	439.222756	208.0
[M+Na]+	461.204698	213.2
[M-H]-	437.208204	214.2
[M+NH4]+	456.249303	214.3
[M+K]+	477.178638	208.6
[M+H-H2O]+	421.212740	196.1
[M+HCOO]-	483.213681	223.1
[M+CH3COO]-	497.229331	232.7
[M+Na-2H]-	459.190146	204.6
[M]+	438.21493142	211.4
[M]-	438.21602858	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.222756

208.0

[M+Na]+

461.204698

213.2

[M-H]-

437.208204

214.2

[M+NH4]+

456.249303

214.3

[M+K]+

477.178638

208.6

[M+H-H2O]+

421.212740

196.1

[M+HCOO]-

483.213681

223.1

[M+CH3COO]-

497.229331

232.7

[M+Na-2H]-

459.190146

204.6

[M]+

438.21493142

211.4

[M]-

438.21602858

211.4

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

3-benzylidene-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe