618071-69-5 (C24H25N3O6)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCN2C(/C(=C(/C3=CC4=C(C=C3)OCCO4)\O)/C(=O)C2=O)C5=CN=CC=C5

InChI

InChI=1S/C24H25N3O6/c28-22(16-3-4-18-19(14-16)33-13-12-32-18)20-21(17-2-1-5-25-15-17)27(24(30)23(20)29)7-6-26-8-10-31-11-9-26/h1-5,14-15,21,28H,6-13H2/b22-20+

InChIKey

WLBGUAKQOCTLAD-LSDHQDQOSA-N

Compound name

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-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]+	452.181626	208.2
[M+Na]+	474.163568	211.2
[M-H]-	450.167074	216.8
[M+NH4]+	469.208173	209.2
[M+K]+	490.137508	209.0
[M+H-H2O]+	434.171610	196.4
[M+HCOO]-	496.172551	214.0
[M+CH3COO]-	510.188201	213.8
[M+Na-2H]-	472.149016	204.5
[M]+	451.17380142	204.0
[M]-	451.17489858	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.181626

208.2

[M+Na]+

474.163568

211.2

[M-H]-

450.167074

216.8

[M+NH4]+

469.208173

209.2

[M+K]+

490.137508

209.0

[M+H-H2O]+

434.171610

196.4

[M+HCOO]-

496.172551

214.0

[M+CH3COO]-

510.188201

213.8

[M+Na-2H]-

472.149016

204.5

[M]+

451.17380142

204.0

[M]-

451.17489858

204.0

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

618071-69-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe