616211-67-7 (C26H30N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OCC=C)C)O)C(=O)C(=O)N2CCN(C)C

InChI

InChI=1S/C26H30N2O4/c1-6-15-32-21-12-11-20(16-18(21)3)24(29)22-23(19-9-7-17(2)8-10-19)28(14-13-27(4)5)26(31)25(22)30/h6-12,16,23,29H,1,13-15H2,2-5H3

InChIKey

QQXDWJNIQXODAD-UHFFFAOYSA-N

Compound name

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)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]+	435.227826	207.0
[M+Na]+	457.209768	212.8
[M-H]-	433.213274	215.6
[M+NH4]+	452.254373	216.8
[M+K]+	473.183708	207.6
[M+H-H2O]+	417.217810	197.6
[M+HCOO]-	479.218751	225.6
[M+CH3COO]-	493.234401	236.8
[M+Na-2H]-	455.195216	200.3
[M]+	434.22000142	209.7
[M]-	434.22109858	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.227826

207.0

[M+Na]+

457.209768

212.8

[M-H]-

433.213274

215.6

[M+NH4]+

452.254373

216.8

[M+K]+

473.183708

207.6

[M+H-H2O]+

417.217810

197.6

[M+HCOO]-

479.218751

225.6

[M+CH3COO]-

493.234401

236.8

[M+Na-2H]-

455.195216

200.3

[M]+

434.22000142

209.7

[M]-

434.22109858

209.7

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

616211-67-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe