PubChemLite - (5z)-3-[2-(2,5-dimethoxyphenyl)-2-oxo-ethyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylene]thiazolidine-2,4-dione (C29H21NO7S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)OC)C(=O)CN2C(=O)/C(=C/C3=CC=C(C=C3)C4=CC(=O)C5=CC=CC=C5O4)/SC2=O

InChI

InChI=1S/C29H21NO7S/c1-35-19-11-12-24(36-2)21(14-19)23(32)16-30-28(33)27(38-29(30)34)13-17-7-9-18(10-8-17)26-15-22(31)20-5-3-4-6-25(20)37-26/h3-15H,16H2,1-2H3/b27-13-

InChIKey

BNBLFBSSKUCCHT-WKIKZPBSSA-N

Compound name

(5Z)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-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]+	528.11118	226.6
[M+Na]+	550.09312	234.9
[M-H]-	526.09662	240.2
[M+NH4]+	545.13772	232.1
[M+K]+	566.06706	230.6
[M+H-H2O]+	510.10116	216.4
[M+HCOO]-	572.10210	239.9
[M+CH3COO]-	586.11775	234.8
[M+Na-2H]-	548.07857	222.6
[M]+	527.10335	234.1
[M]-	527.10445	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.11118

226.6

[M+Na]+

550.09312

234.9

[M-H]-

526.09662

240.2

[M+NH4]+

545.13772

232.1

[M+K]+

566.06706

230.6

[M+H-H2O]+

510.10116

216.4

[M+HCOO]-

572.10210

239.9

[M+CH3COO]-

586.11775

234.8

[M+Na-2H]-

548.07857

222.6

[M]+

527.10335

234.1

[M]-

527.10445

234.1

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

(5z)-3-[2-(2,5-dimethoxyphenyl)-2-oxo-ethyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylene]thiazolidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe