PubChemLite - (5z)-3-[2-(4-methoxyphenyl)-2-oxo-ethyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylene]thiazolidine-2,4-dione (C28H19NO6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H19NO6S/c1-34-20-12-10-18(11-13-20)23(31)16-29-27(32)26(36-28(29)33)14-17-6-8-19(9-7-17)25-15-22(30)21-4-2-3-5-24(21)35-25/h2-15H,16H2,1H3/b26-14-

InChIKey

KXAMULORMRZXFY-WGARJPEWSA-N

Compound name

(5Z)-3-[2-(4-methoxyphenyl)-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]+	498.10060	219.7
[M+Na]+	520.08254	228.2
[M-H]-	496.08604	233.2
[M+NH4]+	515.12714	226.4
[M+K]+	536.05648	223.0
[M+H-H2O]+	480.09058	209.7
[M+HCOO]-	542.09152	233.3
[M+CH3COO]-	556.10717	228.3
[M+Na-2H]-	518.06799	216.4
[M]+	497.09277	225.2
[M]-	497.09387	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.10060

219.7

[M+Na]+

520.08254

228.2

[M-H]-

496.08604

233.2

[M+NH4]+

515.12714

226.4

[M+K]+

536.05648

223.0

[M+H-H2O]+

480.09058

209.7

[M+HCOO]-

542.09152

233.3

[M+CH3COO]-

556.10717

228.3

[M+Na-2H]-

518.06799

216.4

[M]+

497.09277

225.2

[M]-

497.09387

225.2

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

(5z)-3-[2-(4-methoxyphenyl)-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

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