PubChemLite - 432005-46-4 (C26H31N3O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN3CCNCC3)C4=CC(=C(C=C4)OC)OC)O

InChI

InChI=1S/C26H31N3O6/c1-33-19-7-4-17(5-8-19)24(30)22-23(18-6-9-20(34-2)21(16-18)35-3)29(26(32)25(22)31)15-14-28-12-10-27-11-13-28/h4-9,16,23,27,30H,10-15H2,1-3H3

InChIKey

NFHHSZJUJPQHQI-UHFFFAOYSA-N

Compound name

5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-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]+	482.22856	216.6
[M+Na]+	504.21050	219.7
[M-H]-	480.21400	222.1
[M+NH4]+	499.25510	219.5
[M+K]+	520.18444	214.3
[M+H-H2O]+	464.21854	204.9
[M+HCOO]-	526.21948	226.3
[M+CH3COO]-	540.23513	234.5
[M+Na-2H]-	502.19595	209.2
[M]+	481.22073	214.4
[M]-	481.22183	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.22856

216.6

[M+Na]+

504.21050

219.7

[M-H]-

480.21400

222.1

[M+NH4]+

499.25510

219.5

[M+K]+

520.18444

214.3

[M+H-H2O]+

464.21854

204.9

[M+HCOO]-

526.21948

226.3

[M+CH3COO]-

540.23513

234.5

[M+Na-2H]-

502.19595

209.2

[M]+

481.22073

214.4

[M]-

481.22183

214.4

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

432005-46-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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