PubChemLite - 618074-13-8 (C28H26N2O4)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCC=C)\O)/C(=O)C(=O)N2CC4=CN=CC=C4

InChI

InChI=1S/C28H26N2O4/c1-3-16-34-23-13-11-22(12-14-23)26(31)24-25(21-9-7-19(4-2)8-10-21)30(28(33)27(24)32)18-20-6-5-15-29-17-20/h3,5-15,17,25,31H,1,4,16,18H2,2H3/b26-24+

InChIKey

QBIZIFICBJMADQ-SHHOIMCASA-N

Compound name

(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)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]+	455.19655	212.7
[M+Na]+	477.17849	218.4
[M-H]-	453.18199	221.3
[M+NH4]+	472.22309	218.9
[M+K]+	493.15243	210.7
[M+H-H2O]+	437.18653	201.0
[M+HCOO]-	499.18747	228.7
[M+CH3COO]-	513.20312	231.9
[M+Na-2H]-	475.16394	207.5
[M]+	454.18872	212.6
[M]-	454.18982	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.19655

212.7

[M+Na]+

477.17849

218.4

[M-H]-

453.18199

221.3

[M+NH4]+

472.22309

218.9

[M+K]+

493.15243

210.7

[M+H-H2O]+

437.18653

201.0

[M+HCOO]-

499.18747

228.7

[M+CH3COO]-

513.20312

231.9

[M+Na-2H]-

475.16394

207.5

[M]+

454.18872

212.6

[M]-

454.18982

212.6

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

618074-13-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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